[(1S,2R,3aR,5R,6Z,11R,12Z,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 101831567
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC(C)C2CCC(CC(C)C3CCCCC3)C2CCCC1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC=O)CC)C)/C=C[C@H]C=O)[C@@][C@@H]/C=C%12/C)))[C@@H]OC=O)cccccc6))))))))[C@@H]C5)C))))OC=O)C)))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC(O)C2CCC(OC(O)C3CCCCC3)C2CCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,3aR,5R,6Z,11R,12Z,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O8 |
| Scaffold Graph Node Bond Level | O=C1CC=CCC(=O)C2CCC(OC(=O)c3ccccc3)C2C=CCC1 |
| Inchi Key | VWSCEDLUJPCZIA-YHBUJPCUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | euphoscopin f |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C, C/C=CC, CC(=O)OC, CC(C)=O, cC(=O)OC |
| Compound Name | [(1S,2R,3aR,5R,6Z,11R,12Z,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Exact Mass | 538.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H38O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,25-,27+,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](CC(=O)C(/C=C\[C@H](C2=O)C)(C)C)OC(=O)C)/C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19099222