[(1S,2S,4S,5R,6S,7R,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 122177555
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3577215, BDBM50088576 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT668 |
| Xlogp | 3.7 |
| Molecular Formula | C35H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKQBXPZSTLHXPR-XFOFPURASA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.398 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.596 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.579246278260872 |
| Inchi | InChI=1S/C35H40O11/c1-20(36)42-24-19-33(5,41)35-28(39)26(32(3,4)46-35)27(44-25(38)18-17-22-13-9-7-10-14-22)30(34(35,6)29(24)43-21(2)37)45-31(40)23-15-11-8-12-16-23/h7-18,24,26-30,39,41H,19H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,30-,33-,34-,35-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]([C@@]23[C@@H]([C@@H]([C@@H]([C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)/C=C/C5=CC=CC=C5)C(O3)(C)C)O)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients