(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
PubChem CID: 101289696
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| 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@]C5)O)[C@@H]CCC=CC=O)CC[C@@]6[C@H]%10CC%14)))C)))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C(CCC4C5CC6(CCCCO6)OC5CC43)C2CC1 |
| Inchi Key | HSGYLLDZVBVAGB-PVQCPIDLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | prazerigenin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CO, CO[C@@](C)(C)OC |
| Compound Name | (1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H40O4/c1-16-7-12-27(30-15-16)17(2)23-22(31-27)14-26(29)21-6-5-18-13-19(28)8-10-24(18,3)20(21)9-11-25(23,26)4/h13,16-17,20-23,29H,5-12,14-15H2,1-4H3/t16-,17+,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@]4([C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O)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 Dioscorea Prazeri (Plant) Rel Props:Reference:ISBN:9770972795006