[(1S,2S,3aR,4S,5S,6Z,9R,12Z,13aS)-4,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,5,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 90478162
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCC2CCC(CC(C)C3CCCCC3)C2CC1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]C)/C=CCC)C)[C@H]OC=O)C)))CC=O)/C=C[C@@H][C@]%12O)C[C@@H][C@@H]5OC=O)cccccc6)))))))))C))))))/C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCCCC2CCC(OC(O)C3CCCCC3)C2CC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3aR,4S,5S,6Z,9R,12Z,13aS)-4,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,5,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H40O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC=CCCC1)CCC2OC(=O)c1ccccc1 |
| Inchi Key | GITCJXFZRWGKLJ-KVDFIPRCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | euphornin c |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)/C(C)=CC, CC(=O)OC, CO, cC(=O)OC |
| Compound Name | [(1S,2S,3aR,4S,5S,6Z,9R,12Z,13aS)-4,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,5,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate |
| Exact Mass | 540.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 540.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(37-21(4)32)16-25(34)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24,26-28,36H,16-17H2,1-7H3/b14-13-,19-15-/t18-,20-,24-,26+,27-,28-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\C(=O)C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)/C)O |
| 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