[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-13-benzoyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
PubChem CID: 44179571
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| Compound Synonyms | CHEMBL554574 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| 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,14S)-4-acetyloxy-13-benzoyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C36H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYKBATSQYYKRDV-RXNHQDEOSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.024 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.367 |
| Compound Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-13-benzoyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.482916733333333 |
| Inchi | InChI=1S/C36H40O9/c1-19-17-36-31(44-33(41)24-15-11-8-12-16-24)20(2)18-35(36,45-36)30(39)21(3)28(42-22(4)37)25-26(34(25,5)6)29(27(19)38)43-32(40)23-13-9-7-10-14-23/h7-17,20-21,25-29,31,38H,18H2,1-6H3/b19-17+/t20-,21+,25-,26+,27+,28+,29-,31-,35-,36-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C5=CC=CC=C5)O3)/C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all