[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z)-undeca-2,4,6-trienoate
PubChem CID: 155559539
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| Compound Synonyms | CHEMBL4563161 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z)-undeca-2,4,6-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C33H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKGDCTKWRQKBTD-BFMXSMNGSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -5.127 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.109 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z)-undeca-2,4,6-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.331689600000001 |
| Inchi | InChI=1S/C33H44O7/c1-7-8-9-10-11-12-13-14-15-26(35)40-30-20(2)18-32-21(3)16-25-27(31(25,5)6)24(29(32)37)17-23(19-39-22(4)34)28(36)33(30,32)38/h10-15,17-18,21,24-25,27-28,30,36,38H,7-9,16,19H2,1-6H3/b11-10-,13-12-,15-14+/t21-,24+,25-,27+,28-,30+,32+,33+/m1/s1 |
| Smiles | CCCC/C=C\C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients