[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2S)-2-hydroxy-2-(4-methoxyphenyl)acetate
PubChem CID: 145981351
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| Compound Synonyms | CHEMBL4282881 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2S)-2-hydroxy-2-(4-methoxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C35H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBZRIHHYHIWUEQ-YZXQXXKDSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.29 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.923 |
| Compound Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2S)-2-hydroxy-2-(4-methoxyphenyl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.340263085106385 |
| Inchi | InChI=1S/C35H44O12/c1-16-14-35-31(45-21(6)38)17(2)15-34(35,47-35)30(40)18(3)28(43-19(4)36)24-25(33(24,7)8)29(44-20(5)37)27(16)46-32(41)26(39)22-10-12-23(42-9)13-11-22/h10-14,17-18,24-29,31,39H,15H2,1-9H3/b16-14+/t17-,18+,24-,25+,26-,27+,28-,29-,31-,34-,35-/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)C)O3)/C)OC(=O)[C@H](C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients