(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 101670406
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CCC=C)CC[C@H][C@H]C[C@@H][C@@][C@]5C)CC=CC6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))O))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=CCC4CCCC4C3=CCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXHJZGUENNCFRC-WPHNNLKXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7741935483870968 |
| Logs | -6.036 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.492 |
| Synonyms | 15alpha-hydroxy-24-methylenelanosta-7,9(11)-dien-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC=C(C)C(C)=CC, CO |
| Compound Name | (5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 452.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.0355826000000015 |
| Inchi | InChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-25,27,33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25+,27+,29-,30-,31-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Athyrium Filix-Femina (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dasymaschalon Longiflorum (Plant) Rel Props:Reference:ISBN:9788185042145