[(3S,8R,9S,10R,11S,12S,13S,14R,17S)-3,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 3-methylbut-2-enoate
PubChem CID: 101277354
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]OC=O)C=CC)C)))))[C@@H]O)[C@][C@@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,8R,9S,10R,11S,12S,13S,14R,17S)-3,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 3-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H40O6 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | PVDJUIWLHWTBRV-VDWRPZLESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | tenasogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(=O)OC, CC=C(C)C, CO |
| Compound Name | [(3S,8R,9S,10R,11S,12S,13S,14R,17S)-3,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 3-methylbut-2-enoate |
| Exact Mass | 448.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.6 |
| 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/C26H40O6/c1-14(2)12-20(29)32-22-21-19(7-6-16-13-17(28)8-10-24(16,21)4)26(31)11-9-18(15(3)27)25(26,5)23(22)30/h6,12,15,17-19,21-23,27-28,30-31H,7-11,13H2,1-5H3/t15-,17+,18-,19-,21-,22+,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@@]2([C@@]1([C@@H]([C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C=C(C)C)O)C)O)O |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114