(3R,3aR,5aR,9aR,9bR)-3-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID: 101289708
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCC[C@@][C@H]CC[C@@]O5)C)[C@@H]CC[C@H][C@@]5C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))))))O)C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C(C4CCCO4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,3aR,5aR,9aR,9bR)-3-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C(C4CCCO4)CCC23)C1 |
| Inchi Key | PCKPKTPZLJKCLF-JSJQDBENSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | malabaricol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC |
| Compound Name | (3R,3aR,5aR,9aR,9bR)-3-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| 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/C30H50O3/c1-20(2)10-9-16-29(7,32)25-15-19-30(8,33-25)23-12-11-22-27(5)18-14-24(31)26(3,4)21(27)13-17-28(22,23)6/h10,21-23,25,32H,9,11-19H2,1-8H3/t21-,22+,23+,25+,27-,28+,29-,30-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@](O1)(C)[C@@H]2CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)O)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 Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788185042114