(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(2S,5S)-2-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 101412156
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=C)[C@H]CC[C@@][C@H]CC[C@][C@H]5CC[C@@H][C@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5R,8S,9S,10R,13S,14S,17S)-17-[(2S,5S)-2-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H54O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | BPDZJMCTHRVRNC-UFBXBFJDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | leucastrin a |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (3S,5R,8S,9S,10R,13S,14S,17S)-17-[(2S,5S)-2-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Exact Mass | 458.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 458.8 |
| Gi Absorption | False |
| 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/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22-,23-,24-,25-,26-,28-,29-,30-,31-/m0/s1 |
| Smiles | C[C@@H](CC[C@@](C)([C@H]1CC[C@]2([C@H]1CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)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 Leucas Cephalotes (Plant) Rel Props:Reference:ISBN:9788171360536