[(1S,2S,4S,5R,6S,7S,8S,9R,12R)-4,7,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (Z)-3-phenylprop-2-enoate
PubChem CID: 155519762
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4448436 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7S,8S,9R,12R)-4,7,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C34H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWHLAESNTRTMKH-QJFGSGHOSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.364 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.694 |
| Compound Name | [(1S,2S,4S,5R,6S,7S,8S,9R,12R)-4,7,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 674.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3541152000000025 |
| Inchi | InChI=1S/C34H42O14/c1-18(35)42-17-33-28(47-25(40)15-14-23-12-10-9-11-13-23)24(43-19(2)36)16-32(8,41)34(33)29(45-21(4)38)26(31(6,7)48-34)27(44-20(3)37)30(33)46-22(5)39/h9-15,24,26-30,41H,16-17H2,1-8H3/b15-14-/t24-,26+,27-,28-,29+,30+,32-,33-,34-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)/C=C\C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients