(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
PubChem CID: 122181856
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| Compound Synonyms | CHEMBL3593370 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPHWLZKCIGFGFZ-YYPBCPHMSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.593 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.418 |
| Compound Name | (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(carboxymethyl)-7-(2-carboxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.218391200000002 |
| Inchi | InChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,15,17,20-22,24H,3,8-9,11-14,16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,21-,22+,24+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@H]([C@](C3=C[C@H]2C1=C)(C)CC(=O)O)C(C)(C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients