[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a-diacetyloxy-11-benzoyloxy-2,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
PubChem CID: 127052696
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| Compound Synonyms | CHEMBL3814254 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a-diacetyloxy-11-benzoyloxy-2,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C38H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFMHEYMQXCMVEC-QIJZGEMRSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.203 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.0 |
| Compound Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a-diacetyloxy-11-benzoyloxy-2,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 690.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.216900400000003 |
| Inchi | InChI=1S/C38H42O12/c1-21-18-19-36(5,6)32(43)28(41)30(49-35(45)26-16-12-9-13-17-26)22(2)29(48-34(44)25-14-10-8-11-15-25)27-33(47-23(3)39)37(7,46)20-38(27,31(21)42)50-24(4)40/h8-19,21,27-30,33,41,46H,2,20H2,1,3-7H3/b19-18+/t21-,27-,28+,29-,30-,33+,37+,38+/m0/s1 |
| Smiles | C[C@H]1/C=C/C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients