[(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate
PubChem CID: 53318187
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| Compound Synonyms | CHEMBL1651286 |
|---|---|
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEVRMEYBJMMBCW-INKGXGHXSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.627 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.536 |
| Compound Name | [(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.338225200000003 |
| Inchi | InChI=1S/C32H50O6/c1-17(15-19(37-18(2)33)26-28(5,6)38-26)23-24(35)25(36)30(8)21-10-9-20-27(3,4)22(34)11-12-31(20)16-32(21,31)14-13-29(23,30)7/h17,19-23,25-26,34,36H,9-16H2,1-8H3/t17-,19-,20+,21+,22+,23+,25+,26-,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients