(3S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
PubChem CID: 153967
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 151368-42-2, (3S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol, 24-Methylenelanosta-7,9(11)-diene-3beta,15alpha-diol, Lanosta-7,9(11)-diene-3,15-diol, 24-methylene-, (3beta,15alpha)-, DTXSID90934244, 24-Methylidenelanosta-7,9(11)-diene-3,15-diol |
|---|---|
| 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 | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CCC=C)CC[C@H][C@H]C[C@@H][C@@][C@]5C)CC=CC6=CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))O))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O2 |
| Scaffold Graph Node Bond Level | C1=C2C(=CCC3CCCCC23)C2CCCC2C1 |
| Inchi Key | MJRURUDEESYVHI-UKQIABKDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | suberosol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C(C)=CC, CO |
| Compound Name | (3S,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H50O2/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/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25?,26+,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=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O |
| 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 Polyalthia Longifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Polyalthia Suberosa (Plant) Rel Props:Reference:ISBN:9788185042145