3alpha-Hydroxy-5alpha-spirostan-2,12-dione
PubChem CID: 21122661
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| Compound Synonyms | 3alpha-Hydroxy-5alpha-spirostan-2,12-dione, 94388-67-7, Nummularogenin, (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione, (-)-Nummularogenin, Spirostan-2,12-dione, 3-hydroxy-, (3alpha,5alpha,25S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(CC(C)C4C5CC6(CCCCC6)CC5CC34)C2C1 |
| 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]CC[C@@H][C@][C@H]6CC%10=O))))C)CC=O)[C@H]C6)O))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3C(CC(O)C4C5CC6(CCCCO6)OC5CC34)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3C(CC(=O)C4C5CC6(CCCCO6)OC5CC34)C2C1 |
| Inchi Key | SSJCBJPSMYGDDE-ZADHDCGQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nummularogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC |
| Compound Name | 3alpha-Hydroxy-5alpha-spirostan-2,12-dione |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| 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/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-20,22,24,28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22-,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(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC(=O)[C@H](C6)O)C)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 Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042138