[(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 101831569
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Np Classifier Class | Jatrophane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H]OC=O)C)))CC)C)/C=C[C@@H][C@@H][C@@][C@@H]/C=C%12/C)))[C@@H]OC=O)cccccc6))))))))[C@H]C5)C))))OC=O)C))))OC=O)C))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2CCCCCCCCCCC21)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H46O10 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CCC=CCCCCC=CC21)c1ccccc1 |
| Inchi Key | FZKCYZNAORCYGO-IULNKUSHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | euphornin d |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C/C, C/C=CC, CC(=O)OC, cC(=O)OC |
| Compound Name | [(1S,2S,3aR,4S,5S,6Z,9R,11R,12Z,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Exact Mass | 626.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 626.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15-,21-17-/t20-,22-,28-,29+,30+,31-,32-,35+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\[C@@H](C[C@H](C(/C=C\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)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:ISBN:9788185042145