(E,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
PubChem CID: 76317185
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| Compound Synonyms | CHEMBL3092656 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXJGLOXSVVHTHY-KKRCQVDBSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -6.448 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.444 |
| Compound Name | (E,6R)-9-[(1R,4aS,4bS,8aR,10aS)-4a-hydroxy-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydrophenanthren-1-yl]-2,6-dimethyl-7-oxonon-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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.018091200000002 |
| Inchi | InChI=1S/C30H44O6/c1-18(9-8-10-19(2)26(34)35)21(31)13-15-28(6)23-12-11-22-27(4,5)24(32)14-16-29(22,7)30(23,36)17-20(3)25(28)33/h10,17-18,22-23,36H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10+/t18-,22+,23+,28-,29+,30+/m1/s1 |
| Smiles | CC1=C[C@@]2([C@@H](CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)[C@@](C1=O)(C)CCC(=O)[C@H](C)CC/C=C(\C)/C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients