(3R,4aR,6aR,9aS,9bR)-3-ethenyl-3,4a,7,7,9a-pentamethyl-2,5,6,6a,9,9b-hexahydro-1H-cyclopenta[f]chromen-8-one
PubChem CID: 101603220
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)CC=O)C5C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3OCCCC3C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,6aR,9aS,9bR)-3-ethenyl-3,4a,7,7,9a-pentamethyl-2,5,6,6a,9,9b-hexahydro-1H-cyclopenta[f]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H30O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3OCCCC3C2C1 |
| Inchi Key | FJWOJBDVJXUBLL-AQQQZIQISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | colensenone |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O, COC |
| Compound Name | (3R,4aR,6aR,9aS,9bR)-3-ethenyl-3,4a,7,7,9a-pentamethyl-2,5,6,6a,9,9b-hexahydro-1H-cyclopenta[f]chromen-8-one |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H30O2/c1-7-17(4)10-8-14-18(5)12-15(20)16(2,3)13(18)9-11-19(14,6)21-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17-,18-,19+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@](O1)(CC[C@@H]3[C@@]2(CC(=O)C3(C)C)C)C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042138