[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-2-carboxylate
PubChem CID: 12015781
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C35H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQPDCBWWZAUMHW-OMIMTSDJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.135 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.209 |
| Compound Name | [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.261205848979594 |
| Inchi | InChI=1S/C35H42O14/c1-18(2)29(39)44-17-34-27(46-20(4)37)23(45-19(3)36)16-33(7,42)35(34)26(38)24(32(5,6)49-35)25(47-31(41)22-14-11-15-43-22)28(34)48-30(40)21-12-9-8-10-13-21/h8-15,18,23-28,38,42H,16-17H2,1-7H3/t23-,24+,25-,26+,27-,28+,33-,34-,35-/m0/s1 |
| Smiles | CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CO5)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients