ethyl 3-[(3S,3aS,5aR,6R,7R,9bS)-3-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID: 134138332
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| Compound Synonyms | CHEMBL3929777 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | ethyl 3-[(3S,3aS,5aR,6R,7R,9bS)-3-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZKINRMOTSHJRM-MIZYMEHCSA-N |
| Fcsp3 | 0.84375 |
| Logs | -5.038 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.101 |
| Compound Name | ethyl 3-[(3S,3aS,5aR,6R,7R,9bS)-3-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.880636000000002 |
| Inchi | InChI=1S/C32H54O4/c1-9-36-28(34)17-18-30(6)25-16-20-31(7)24(23(3)12-10-11-22(2)21-33)15-19-32(31,8)26(25)13-14-27(30)29(4,5)35/h11,13,23-25,27,33,35H,9-10,12,14-21H2,1-8H3/b22-11+/t23-,24-,25-,27-,30+,31-,32+/m0/s1 |
| Smiles | CCOC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3(C2=CC[C@H]1C(C)(C)O)C)[C@@H](C)CC/C=C(\C)/CO)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients