[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
PubChem CID: 44179496
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| Compound Synonyms | CHEMBL554376 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| 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)-4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C38H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNOVCEAOWZMYOJ-RZYMXWEKSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.077 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.27 |
| Compound Name | [(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 658.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.958312800000001 |
| Inchi | InChI=1S/C38H42O10/c1-20-18-38-33(47-35(43)26-16-12-9-13-17-26)21(2)19-37(38,48-38)32(41)22(3)30(44-23(4)39)27-28(36(27,6)7)31(45-24(5)40)29(20)46-34(42)25-14-10-8-11-15-25/h8-18,21-22,27-31,33H,19H2,1-7H3/b20-18+/t21-,22+,27-,28+,29+,30+,31-,33-,37-,38-/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)OC(=O)C6=CC=CC=C6)OC(=O)C)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