[(3E)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
PubChem CID: 9936579
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| Compound Synonyms | 218916-52-0, 5,15-Diacetyl-3-benzoyllathyrol, Euphorbia factor L3 |
|---|---|
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(3E)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C31H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPYYWXPAHJBKJX-OBGWFSINSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.933 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.806 |
| Compound Name | [(3E)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.23799770526316 |
| Inchi | InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+ |
| Smiles | CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)CCC4C(C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients