Hydroxymethyl 5-(benzoyloxy)-9,11b-dimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalene-4-carboxylate
PubChem CID: 189240
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| Compound Synonyms | 114804-64-7, hydroxymethyl 5-(benzoyloxy)-9,11b-dimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalene-4-carboxylate, DTXSID00921504 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 |
| Np Classifier Class | Norkaurane diterpenoids, Podocarpane diterpenoids |
| Deep Smiles | OCOC=O)CCCCCC6CCCC6CCCC5)C=O)C7))C)))))))OC=O)cccccc6))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hydroxymethyl 8-benzoyloxy-2,13-dimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O6 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 |
| Inchi Key | WSLHFAUPSLDMLT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | scopadulcic acid a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OCO, CC(C)=O, cC(=O)OC |
| Compound Name | Hydroxymethyl 5-(benzoyloxy)-9,11b-dimethyl-8-oxotetradecahydro-9,11a-methanocyclohepta[a]naphthalene-4-carboxylate |
| Exact Mass | 454.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.6 |
| 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/C27H34O6/c1-25-11-12-27(15-25)18(14-21(25)29)13-20(33-23(30)17-7-4-3-5-8-17)22-19(24(31)32-16-28)9-6-10-26(22,27)2/h3-5,7-8,18-20,22,28H,6,9-16H2,1-2H3 |
| Smiles | CC12CCC3(C1)C(CC(C4C3(CCCC4C(=O)OCO)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