[(3R,3aR,5aR,5bR,7aR,8R,11aS,13aS,13bR)-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-8-yl]methanol
PubChem CID: 101170706
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Fernane and Arborinane triterpenoids |
| Deep Smiles | OC[C@]C)CCC[C@][C@H]6CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,3aR,5aR,5bR,7aR,8R,11aS,13aS,13bR)-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-8-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | ZIDPSSKTYPPDFY-LZDJYSHRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 23-hydroxyfernene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | [(3R,3aR,5aR,5bR,7aR,8R,11aS,13aS,13bR)-3a,5a,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-8-yl]methanol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-20(2)21-9-12-25-28(21,5)17-18-29(6)23-10-11-24-26(3,19-31)14-8-15-27(24,4)22(23)13-16-30(25,29)7/h13,20-21,23-25,31H,8-12,14-19H2,1-7H3/t21-,23+,24+,25-,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CCC[C@@]5(C)CO)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 Adiantum Pedatum (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145