[(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 122177557
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3577217, BDBM50088575 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT668 |
| Xlogp | 4.7 |
| Molecular Formula | C35H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVQQPOHQLNLSCP-SHRFIZIPSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.389 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.838 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 620.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.0954423333333345 |
| Inchi | InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17-/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)/C=C\C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(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