6-Benzoyl-12-methyl-13-oxo-9(12)-9(12)-dihomo-18-podocarpanol
PubChem CID: 131975
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| Compound Synonyms | 136565-26-9, Scopadulciol, 6-Benzoyl-12-methyl-13-oxo-9(12)-9(12)-dihomo-18-podocarpanol, dulcinol, [(1R,2R,6R,7S,8S,10R,13R)-6-(Hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate, DTXSID60929480, 4-(Hydroxymethyl)-4,9,11b-trimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalen-5-yl benzoate, 9,11a-Methano-11aH-cyclohepta(a)naphthalen-8(9H)-one, 5-(benzoyloxy)dodecahydro-4-(hydroxymethyl)-4,9,11b-trimethyl-, (4R-(4alpha,4aalpha,5beta,6abeta,9beta,11abeta,11bbeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | OC[C@]C)CCC[C@@][C@@H]6[C@@H]OC=O)cccccc6))))))))C[C@H][C@]6CC[C@]C5)C=O)C7))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,6R,7S,8S,10R,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 |
| Inchi Key | CFPMRJFTBKYCRR-WBQBDWMHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | scopadulciol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, cC(=O)OC |
| Compound Name | 6-Benzoyl-12-methyl-13-oxo-9(12)-9(12)-dihomo-18-podocarpanol |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24-,25+,26-,27-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C1)[C@H](C[C@@H]([C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2=O |
| 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 Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9788185042145