[(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate
PubChem CID: 14828862
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C36H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILDYMDDVRGTWOB-CGGVOUFSSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.645 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.57 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.992148933333335 |
| Inchi | InChI=1S/C36H38O12/c1-20(37)44-28-24(45-32(41)23-16-17-43-19-23)18-34(4,42)36-27(38)25(33(2,3)48-36)26(46-30(39)21-12-8-6-9-13-21)29(35(28,36)5)47-31(40)22-14-10-7-11-15-22/h6-17,19,24-29,38,42H,18H2,1-5H3/t24-,25+,26+,27+,28-,29-,34-,35-,36-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](C[C@]([C@]23[C@@]1([C@H]([C@@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O)OC(=O)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Bavarica (Plant) Rel Props:Source_db:cmaup_ingredients