[(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-8-[(2R,3S)-2,3-dihydroxy-3-phenylpropanoyl]oxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 56670428
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1796007 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-8-[(2R,3S)-2,3-dihydroxy-3-phenylpropanoyl]oxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C33H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZCBUPIKKHOZKK-VJPNSGOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.603 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.86 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-8-[(2R,3S)-2,3-dihydroxy-3-phenylpropanoyl]oxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.585284581818183 |
| Inchi | InChI=1S/C33H40O11/c1-18(34)41-21-16-17-31(4,40)33-26(37)22(30(2,3)44-33)25(42-29(39)24(36)23(35)19-12-8-6-9-13-19)27(32(21,33)5)43-28(38)20-14-10-7-11-15-20/h6-15,21-27,35-37,40H,16-17H2,1-5H3/t21-,22+,23-,24+,25-,26+,27-,31-,32-,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)O)O)OC(=O)C5=CC=CC=C5)C)(C)O |
| 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