(25S)-6alpha-hydroxy-5alpha-spirostan-3-one
PubChem CID: 155860
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| Compound Synonyms | Solagenin, (25S)-6alpha-hydroxy-5alpha-spirostan-3-one, 72165-06-1, (25S)-3-oxo-5alpha-spirostan-6alpha-ol, Spirostan-3-one, 6-hydroxy-, (5alpha,6alpha,25S)-, CHEBI:178607, LMST01080024, (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@H]O)[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 |
| Inchi Key | KALHZODBSBGPIA-VIWRHHLTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | solagenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC |
| Compound Name | (25S)-6alpha-hydroxy-5alpha-spirostan-3-one |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CCC(=O)C6)C)O)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Asperolanatum (Plant) Rel Props:Reference:ISBN:9788185042114