Leucomycin V, 9-O-(5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)-, 3-acetate, (9(5S,6R))-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (1:1) (salt)
CAS Number: 97862-05-0
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C[C@@H]([C@H](CC1)N(C)C)O[C@H]1O[C@H]([C@H](C)C[C@H](CC=O)[C@@H]([C@H]([C@@H](C1)OC(C)=O)OC)O[C@@H]([C@@H]([C@H]2N(C)C)O)O[C@H](C)[C@H]2O[C@@H](C[C@@]2(C)O)O[C@@H](C)[C@@H]2O)/C=C/C=C/C[C@@H](C)OC1=O.OC(c1cc2ccccc2c(Cc(c2ccccc2cc2C(O)=O)c2O)c1O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C45H76N2O15.C23H16O6
Molecular Weight
885.097
Drug-likeness
1.3107
CAS
97862-05-0
InChI key
XVCWSQMFQKBKCI-IRFJWNHHSA-N
SMILES
C[C@@H]([C@H](CC1)N(C)C)O[C@H]1O[C@H]([C@H](C)C[C@H](CC=O)[C@@H]([C@H]([C@@H](C1)OC(C)=O)OC)O[C@@H]([C@@H]([C@H]2N(C)C)O)O[C@H](C)[C@H]2O[C@@H](C[C@@]2(C)O)O[C@@H](C)[C@@H]2O)/C=C/C=C/C[C@@H](C)OC1=O.OC(c1cc2ccccc2c(Cc(c2ccccc2cc2C(O)=O)c2O)c1O)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 97862-05-0 |
| Molecule Name | Leucomycin V, 9-O-(5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)-, 3-acetate, (9(5S,6R))-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (1:1) (salt) |
| Molecular Formula | C45H76N2O15.C23H16O6 |
| SMILES | C[C@@H]([C@H](CC1)N(C)C)O[C@H]1O[C@H]([C@H](C)C[C@H](CC=O)[C@@H]([C@H]([C@@H](C1)OC(C)=O)OC)O[C@@H]([C@@H]([C@H]2N(C)C)O)O[C@H](C)[C@H]2O[C@@H](C[C@@]2(C)O)O[C@@H](C)[C@@H]2O)/C=C/C=C/C[C@@H](C)OC1=O.OC(c1cc2ccccc2c(Cc(c2ccccc2cc2C(O)=O)c2O)c1O)=O |
| InChI | InChI=1S/C45H76N2O15.C23H16O6/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36;24-20-16(14-7-3-1-5-12(14)9-18(20)2 |
| InChI Key | XVCWSQMFQKBKCI-IRFJWNHHSA-N |
| CanonicalSyTyLFy | 9a2d012040bda63a |
| TotalMolweight | 1273.47 |
| Molecular Weight | 885.097 |
| MonoisotopicMass | 884.524573 |
| CLogP | 2.4608 |
| CLogS | -4.292 |
| H Acceptors | 17 |
| H Donors | 3 |
| TotalSurfaceArea | 676.04 |
| Relative PSA | 0.25963 |
| PolarSurfaceArea | 201.45 |
| Drug-likeness | 1.3107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.37097 |
| Molecula Flexibility | 0.3595 |
| Molecular Complexity | 0.98867 |
| Fragments | 2 |
| Non HAtoms | 62 |
| NonCHAtoms | 17 |
| Electronegative Atoms | 17 |
| StereoCenters | 19 |
| Rotatable Bond | 13 |
| Rings Closures | 4 |
| Small Rings | 3 |
| Sp3Atoms | 52 |
| Symmetricatoms | 2 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |