[(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 122177552
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| Compound Synonyms | CHEMBL3577212 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C35H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTMFADWALYHSRO-JVZUVRLPSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.012 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.835 |
| Compound Name | [(1S,2S,4S,5R,6R,7R,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.957190400000001 |
| Inchi | InChI=1S/C35H40O13/c1-19(36)43-18-34-27(44-20(2)37)24(46-30(40)22-13-9-7-10-14-22)17-33(6,42)35(34)28(45-21(3)38)25(32(4,5)48-35)26(39)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,39,42H,17-18H2,1-6H3/t24-,25+,26-,27-,28+,29-,33-,34-,35-/m0/s1 |
| Smiles | CC(=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)O)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients