7-(Acetyloxy)-6-(carboxyoxy)-14,16,20-trihydroxy-4-methyl-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2-hydroxy-2-methylbutanoate--hydrogen chloride (1/1)
CAS Number: 58445-86-6
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CCC(C)C(O[C@@H]([C@@H](C(C(CN1[C@H]2CC[C@H](C)C1)C1C[C@@](C3[C@@H]4OC(C)=O)([C@@](C)(CC5)C6[C@H]4OC(O)=O)O[C@]6(C)[C@H]5OC(C(C)(CC)O)=O)[C@]2(C)O)O)[C@@]13O)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: low
Formula
HCl.C41H63NO14
Molecular Weight
793.944
Drug-likeness
5.5207
CAS
58445-86-6
InChI key
IVOGIYDJLMXXSV-KBDRPDBXSA-N
SMILES
CCC(C)C(O[C@@H]([C@@H](C(C(CN1[C@H]2CC[C@H](C)C1)C1C[C@@](C3[C@@H]4OC(C)=O)([C@@](C)(CC5)C6[C@H]4OC(O)=O)O[C@]6(C)[C@H]5OC(C(C)(CC)O)=O)[C@]2(C)O)O)[C@@]13O)=O.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
| Property | Value |
| CAS Number | 58445-86-6 |
| Molecule Name | 7-(Acetyloxy)-6-(carboxyoxy)-14,16,20-trihydroxy-4-methyl-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2-hydroxy-2-methylbutanoate--hydrogen chloride (1/1) |
| Molecular Formula | HCl.C41H63NO14 |
| SMILES | CCC(C)C(O[C@@H]([C@@H](C(C(CN1[C@H]2CC[C@H](C)C1)C1C[C@@](C3[C@@H]4OC(C)=O)([C@@](C)(CC5)C6[C@H]4OC(O)=O)O[C@]6(C)[C@H]5OC(C(C)(CC)O)=O)[C@]2(C)O)O)[C@@]13O)=O.Cl |
| InChI | InChI=1S/C41H63NO14.ClH/c1-10-20(4)33(45)55-32-27(44)26-22(18-42-17-19(3)12-13-24(42)38(26,8)50)23-16-40-31(41(23,32)51)29(52-21(5)43)28(54-35(47)48)30-36(40,6)15-14-25(39(30,9)56-40)53-34(46)37(7,49)11-2;/h19-20,22-32,44,49-51H,10-18H2,1-9H3,(H,47,48);1H |
| InChI Key | IVOGIYDJLMXXSV-KBDRPDBXSA-N |
| CanonicalSyTyLFy | c911415f9a72a883 |
| TotalMolweight | 830.405 |
| Molecular Weight | 793.944 |
| MonoisotopicMass | 793.424859 |
| CLogP | 1.5663 |
| CLogS | -5.431 |
| H Acceptors | 15 |
| H Donors | 5 |
| TotalSurfaceArea | 541.19 |
| Relative PSA | 0.31636 |
| PolarSurfaceArea | 218.82 |
| Drug-likeness | 5.5207 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Shape Index | 0.30357 |
| Molecula Flexibility | 0.27903 |
| Molecular Complexity | 1.1693 |
| Fragments | 2 |
| Non HAtoms | 56 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| StereoCenters | 19 |
| Rotatable Bond | 12 |
| Rings Closures | 7 |
| Small Rings | 9 |
| Sp3Atoms | 48 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |