[(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-triacetyloxy-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadec-6-en-4-yl] benzoate
PubChem CID: 24879539
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| Compound Synonyms | CHEMBL445186 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-triacetyloxy-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadec-6-en-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C33H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MATMMZLIQOKUNK-QUOFPCSNSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.475 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.987 |
| Compound Name | [(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,15-triacetyloxy-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadec-6-en-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.782626813953491 |
| Inchi | InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14+/t18-,19-,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1 |
| Smiles | C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)/C=C(/[C@@H](C[C@H](C([C@@H]([C@@H](O2)[C@@H]([C@@H]3OC(=O)C)C)O)(C)C)OC(=O)C)OC(=O)C)\C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients