3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID: 118713836
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| Compound Synonyms | CHEMBL3331549 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFFRYODHDXULAB-AJMHAGSTSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.254 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.811 |
| Compound Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.292031400000003 |
| Inchi | InChI=1S/C32H50O5/c1-20(2)24-9-11-27-30(7)14-12-25(23(18-37-22(5)33)8-10-26(34)21(3)4)29(30,6)16-17-32(27)19-31(24,32)15-13-28(35)36/h23-27,34H,1,3,8-19H2,2,4-7H3,(H,35,36)/t23-,24-,25+,26+,27-,29+,30-,31+,32-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@H]2[C@@]3(CC[C@@H]([C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)[C@@H](CC[C@H](C(=C)C)O)COC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients