(3S,3aS,5aR,7S,9aR,9bS)-3-[(6S)-6-hydroxy-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-ol
PubChem CID: 101596920
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| 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)CCC1CCCC12 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Malabaricane triterpenoids |
| Deep Smiles | CCCCC[C@@]CCCC[C@@H]CC[C@H][C@@]5C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,5aR,7S,9aR,9bS)-3-[(6S)-6-hydroxy-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H56O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCC12 |
| Inchi Key | CEPVZBZZNRRGQU-XPYKDVDPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | malabaricanediol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | (3S,3aS,5aR,7S,9aR,9bS)-3-[(6S)-6-hydroxy-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-ol |
| Exact Mass | 448.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 448.8 |
| 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/C30H56O2/c1-21(2)11-9-17-28(6,32)18-10-12-22(3)23-13-14-25-29(23,7)19-15-24-27(4,5)26(31)16-20-30(24,25)8/h21-26,31-32H,9-20H2,1-8H3/t22?,23-,24-,25-,26-,28-,29-,30-/m0/s1 |
| Smiles | CC(C)CCC[C@@](C)(CCCC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)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 Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053; ISBN:9789327275590