[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-triacetyloxy-14-hydroxy-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: 145993850
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| Compound Synonyms | CHEMBL4294998 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-triacetyloxy-14-hydroxy-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 | 2.0 |
| Molecular Formula | C35H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPWGSVSWXBHRIG-AVUSMSSLSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.246 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.583 |
| Compound Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,8,13-triacetyloxy-14-hydroxy-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 | 672.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.662588800000003 |
| Inchi | InChI=1S/C35H44O13/c1-16-14-34-31(46-20(5)38)33(8,42)15-35(34,48-34)29(40)17(2)27(44-18(3)36)23-24(32(23,6)7)28(45-19(4)37)26(16)47-30(41)25(39)21-10-12-22(43-9)13-11-21/h10-14,17,23-28,31,39,42H,15H2,1-9H3/b16-14+/t17-,23+,24-,25+,26-,27+,28+,31+,33-,34+,35+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]2[C@@H](C2(C)C)[C@@H]([C@@H](/C(=C/[C@]34[C@H]([C@](C[C@@]3(C1=O)O4)(C)O)OC(=O)C)/C)OC(=O)[C@H](C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients