[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14R)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate
PubChem CID: 44179574
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| Compound Synonyms | CHEMBL554377 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14R)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C34H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYGIUALPJJOYCO-OFBPKHAKSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.306 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.14 |
| Compound Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14R)-4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.962602013953489 |
| Inchi | InChI=1S/C34H42O9/c1-9-17(2)30(38)41-27-24-23(32(24,7)8)26(40-21(6)35)20(5)28(37)33-16-19(4)29(34(33,43-33)15-18(3)25(27)36)42-31(39)22-13-11-10-12-14-22/h9-15,19-20,23-27,29,36H,16H2,1-8H3/b17-9+,18-15+/t19-,20-,23+,24-,25-,26-,27+,29+,33+,34+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@H](C2(C)C)[C@@H]([C@H](C(=O)[C@@]34C[C@H]([C@@H]([C@@]3(O4)/C=C(/[C@H]1O)\C)OC(=O)C5=CC=CC=C5)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all