(12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl<NL> acetate
CAS Number: 72366-48-4
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CCCN(C(C)N(c1c(c(c2c(C(C(C)(O3)O/C=C/C(C(C)C(C(C)C(C(C)C(C(C)/C=C/C=C4/C)O)O)OC(C)=O)OC)=O)c3c3C)c3O)O)C4=O)c1c2O
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: none
Formula
C42H56N2O12
Molecular Weight
780.909
Drug-likeness
7.2675
CAS
72366-48-4
InChI key
IYXVWKJNLRFRKP-UHFFFAOYSA-N
SMILES
CCCN(C(C)N(c1c(c(c2c(C(C(C)(O3)O/C=C/C(C(C)C(C(C)C(C(C)C(C(C)/C=C/C=C4/C)O)O)OC(C)=O)OC)=O)c3c3C)c3O)O)C4=O)c1c2O
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 72366-48-4 |
| Molecule Name | (12Z,14E,24E)-5,6,10,17,19-Pentahydroxy-23-methoxy-2,4,8,12,16,18,20,22-octamethyl-1,11-dioxo-9-propyl-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trieno)furo[2',3':7,8]naphtho[2,3-d]imidazol-21-yl<NL> acetate |
| Molecular Formula | C42H56N2O12 |
| SMILES | CCCN(C(C)N(c1c(c(c2c(C(C(C)(O3)O/C=C/C(C(C)C(C(C)C(C(C)C(C(C)/C=C/C=C4/C)O)O)OC(C)=O)OC)=O)c3c3C)c3O)O)C4=O)c1c2O |
| InChI | InChI=1S/C42H56N2O12/c1-12-17-43-25(8)44-32-31(43)36(49)28-29(37(32)50)35(48)24(7)39-30(28)40(51)42(10,56-39)54-18-16-27(53-11)21(4)38(55-26(9)45)23(6)34(47)22(5)33(46)19(2)14-13-15-20(3)41(44)52/h13-16,18-19,21-23,25,27,33-34,38,46-50H,12,17H2,1-11H3 |
| InChI Key | IYXVWKJNLRFRKP-UHFFFAOYSA-N |
| CanonicalSyTyLFy | da3c183875d30aef |
| TotalMolweight | 780.909 |
| Molecular Weight | 780.909 |
| MonoisotopicMass | 780.383328 |
| CLogP | 6.0644 |
| CLogS | -7.636 |
| H Acceptors | 14 |
| H Donors | 5 |
| TotalSurfaceArea | 575.96 |
| Relative PSA | 0.26342 |
| PolarSurfaceArea | 195.76 |
| Drug-likeness | 7.2675 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.33929 |
| Molecula Flexibility | 0.31431 |
| Molecular Complexity | 1.0878 |
| Fragments | 1 |
| Non HAtoms | 56 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| StereoCenters | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 33 |
| Amides | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |