(5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 14589226
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2059286 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | C[C@@H][C@H]CC[C@@][C@]5C)CC=C[C@H]6CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CCCC=C)C))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 | 858.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=CCC4CCCC4C3CCC2C1 |
| Inchi Key | XLPUJQBSABTDNL-FATXZUKSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 24,24-dimethyllanosta-9(11),25-dien-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC=C(C)C |
| Compound Name | (5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 452.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 452.8 |
| 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 |
| Inchi | InChI=1S/C32H52O/c1-21(2)28(4,5)17-13-22(3)23-14-19-32(10)25-11-12-26-29(6,7)27(33)16-18-30(26,8)24(25)15-20-31(23,32)9/h15,22-23,25-26H,1,11-14,16-20H2,2-10H3/t22-,23-,25-,26+,30-,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| 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 Bridelia Tomentosa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Cleistanthus Monoicus (Plant) Rel Props:Reference:ISBN:9788185042084