(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(2-carboxyethyl)-7-(2-hydroxypropan-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: 122181861
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| Compound Synonyms | CHEMBL3593375 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(2-carboxyethyl)-7-(2-hydroxypropan-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 | 5.8 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCRHXYJKBNGZOH-HGIOFNIASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.632 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.798 |
| Compound Name | (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(2-carboxyethyl)-7-(2-hydroxypropan-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 | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9300966000000015 |
| Inchi | InChI=1S/C30H46O5/c1-18(9-8-10-19(2)27(33)34)21-13-15-29(6)22-11-12-25(28(4,5)35)30(7,16-14-26(31)32)24(22)17-23(29)20(21)3/h10,17-18,21-23,25,35H,3,8-9,11-16H2,1-2,4-7H3,(H,31,32)(H,33,34)/b19-10-/t18-,21-,22-,23+,25+,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)CCC(=O)O)C(C)(C)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