[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 145951436
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| Compound Synonyms | CHEMBL4173637 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C33H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFPOOXOJZKPNNN-LCKGRWAXSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -3.876 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.049 |
| Compound Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.689149888888891 |
| Inchi | InChI=1S/C33H38O12/c1-19(34)41-18-32-23(43-24(36)12-11-21-9-7-6-8-10-21)13-15-31(5,39)33(32)27(42-20(2)35)25(30(3,4)45-33)26(37)28(32)44-29(38)22-14-16-40-17-22/h6-12,14,16-17,23,25-28,37,39H,13,15,18H2,1-5H3/b12-11+/t23-,25+,26+,27+,28+,31-,32-,33-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=COC=C4)O)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients