[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 155569207
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| Compound Synonyms | CHEMBL4592075 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C31H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNTZNYAZPFEWIO-QXRALERCSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -5.046 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.792 |
| Compound Name | [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.113461800000001 |
| Inchi | InChI=1S/C31H38O6/c1-18-12-14-23-24(30(23,5)6)16-19(2)29(35)31(37-21(4)32)17-20(3)28(26(31)27(18)34)36-25(33)15-13-22-10-8-7-9-11-22/h7-11,13,15-16,20,23-24,26-28,34H,1,12,14,17H2,2-6H3/b15-13+,19-16+/t20-,23-,24+,26-,27-,28-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients