KadcoccinicacidE
PubChem CID: 122181860
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| Compound Synonyms | 1802768-40-6, KadcoccinicacidE, Kadcoccinic acid E, CHEMBL3593374 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (Z,6R)-6-[(4aR,6aR,6bR,9R,11bS)-10-formyl-6a-methoxy-4,4,6b,11b-tetramethyl-3-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C31H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTJIREHJYGENBE-LXXTYRMRSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.723 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.335 |
| Compound Name | KadcoccinicacidE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5066656000000025 |
| Inchi | InChI=1S/C31H44O5/c1-19(9-8-10-20(2)27(34)35)21-11-15-30(6)23(22(21)18-32)17-25-29(5)14-13-26(33)28(3,4)24(29)12-16-31(25,30)36-7/h10,17-19,21,24H,8-9,11-16H2,1-7H3,(H,34,35)/b20-10-/t19-,21-,24+,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C(=C1C=O)C=C3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC)C |
| 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