[(1S,2S,4S,5R,6S,7S,9R,12R)-4,7-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155517231
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| Compound Synonyms | CHEMBL4444278 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7S,9R,12R)-4,7-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C30H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLWVCEVOMRQQRH-FMQBNHRFSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -3.921 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.086 |
| Compound Name | [(1S,2S,4S,5R,6S,7S,9R,12R)-4,7-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.467571485714288 |
| Inchi | InChI=1S/C30H36O12/c1-16(31)38-15-29-25(41-21(34)13-12-19-10-8-7-9-11-19)20(39-17(2)32)14-28(6,37)30(29)24(36)22(27(4,5)42-30)23(35)26(29)40-18(3)33/h7-13,20,22,24-26,36-37H,14-15H2,1-6H3/b13-12+/t20-,22+,24+,25-,26+,28-,29-,30-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)C(O3)(C)C)O)(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