[(1R,2S,4S,5R,6S,7S,8S,9S)-4,7,8-triacetyloxy-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: 155523837
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4453812 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4S,5R,6S,7S,8S,9S)-4,7,8-triacetyloxy-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 | 2.4 |
| Molecular Formula | C32H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQEPEVXXQPIERP-JQSGDFHISA-N |
| Fcsp3 | 0.59375 |
| Logs | -4.208 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.274 |
| Compound Name | [(1R,2S,4S,5R,6S,7S,8S,9S)-4,7,8-triacetyloxy-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 | 616.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.386701090909093 |
| Inchi | InChI=1S/C32H40O12/c1-18(33)39-17-31-27(43-25(37)14-13-22-11-9-8-10-12-22)24(40-19(2)34)16-30(7,38)32(31)15-23(29(5,6)44-32)26(41-20(3)35)28(31)42-21(4)36/h8-14,23-24,26-28,38H,15-17H2,1-7H3/b14-13-/t23-,24-,26-,27-,28+,30-,31-,32-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13C[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)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