[(1S,2R,3aR,4R,5R,6Z,12Z,13aS)-3a,4-diacetyloxy-2,5,8,8,12-pentamethyl-9,11-dioxo-1,2,3,4,5,13a-hexahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 101831565
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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 | CC1CCCCCC2CCC(CC(C)C3CCCCC3)C2CCC(C)C1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@H]C)/C=CCC)C)C=O)CC=O)/C=C[C@@H][C@]%12OC=O)C)))C[C@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCC2CCC(OC(O)C3CCCCC3)C2CCC(O)C1 |
| 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,4R,5R,6Z,12Z,13aS)-3a,4-diacetyloxy-2,5,8,8,12-pentamethyl-9,11-dioxo-1,2,3,4,5,13a-hexahydrocyclopenta[12]annulen-1-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC=CCC(=O)C1)CCC2OC(=O)c1ccccc1 |
| Inchi Key | NASWNOUOFKORGJ-BPIAZMPISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | euphoscopin d |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, CC(=O)/C(C)=CC, CC(=O)OC, CC(C)=O, cC(=O)OC |
| Compound Name | [(1S,2R,3aR,4R,5R,6Z,12Z,13aS)-3a,4-diacetyloxy-2,5,8,8,12-pentamethyl-9,11-dioxo-1,2,3,4,5,13a-hexahydrocyclopenta[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(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24,27-28H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24+,27+,28-,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\C(=O)CC(=O)C(/C=C\[C@H]([C@H]2OC(=O)C)C)(C)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:ISBN:9788185042114; ISBN:9788185042145