(1S,2S,4S,6R,7S,8R,9S,12S)-5',7,9,17-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13,15,17-triene-6,2'-oxane]
PubChem CID: 14656693
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCcc[C@H]6CC%10)))cccc6C)))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,6R,7S,8R,9S,12S)-5',7,9,17-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13,15,17-triene-6,2'-oxane] |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1C2CCC2C3CC4(CCCCO4)OC3CC12 |
| Inchi Key | QSGWYNZJMJBMQN-FOWNKWRVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | luvigenin |
| Esol Class | Poorly soluble |
| Functional Groups | CO[C@@](C)(C)OC |
| Compound Name | (1S,2S,4S,6R,7S,8R,9S,12S)-5',7,9,17-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13,15,17-triene-6,2'-oxane] |
| Exact Mass | 394.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 394.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H38O2/c1-16-10-13-27(28-15-16)18(3)25-24(29-27)14-23-22-9-8-19-17(2)6-5-7-20(19)21(22)11-12-26(23,25)4/h5-7,16,18,21-25H,8-15H2,1-4H3/t16?,18-,21+,22+,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C(C=CC=C45)C)C)O[C@]16CCC(CO6)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145