[(1R,3E,5R,7S,9R,11R,12S,13S,14S)-1,9-diacetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
PubChem CID: 155569274
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| Compound Synonyms | CHEMBL4592551 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3E,5R,7S,9R,11R,12S,13S,14S)-1,9-diacetyloxy-11-hydroxy-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 | 4.3 |
| Molecular Formula | C31H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZEQUWYREXJONB-JJUGUDHHSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.344 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.768 |
| Compound Name | [(1R,3E,5R,7S,9R,11R,12S,13S,14S)-1,9-diacetyloxy-11-hydroxy-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 | 538.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.515195553846155 |
| Inchi | InChI=1S/C31H38O8/c1-16-13-22-23(30(22,6)7)14-24(37-19(4)32)18(3)26(34)25-27(38-29(36)21-11-9-8-10-12-21)17(2)15-31(25,28(16)35)39-20(5)33/h8-13,17,22-27,34H,3,14-15H2,1-2,4-7H3/b16-13+/t17-,22+,23-,24+,25-,26-,27-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)[C@@H](C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)O)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