[(2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2-formyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-4-yl] acetate
PubChem CID: 118707639
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| Compound Synonyms | CHEMBL3314505 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2-formyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UENSMJVQEAFMKY-YEIPECPNSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.62 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.498 |
| Compound Name | [(2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2-formyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.342632200000002 |
| Inchi | InChI=1S/C32H48O5/c1-19(34)37-25-17-28(4,18-33)16-21-20-15-22(35)26-30(6)11-10-24(36)27(2,3)23(30)9-12-32(26,8)31(20,7)14-13-29(21,25)5/h15,18,21,23-26,36H,9-14,16-17H2,1-8H3/t21-,23-,24-,25+,26+,28+,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@](C[C@@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C)(C)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients