KadcoccineacidC
PubChem CID: 137653691
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| Compound Synonyms | 2022944-03-0, KadcoccineacidC, Kadcoccine acid C, CHEMBL4092134 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z,6R)-6-[(3R,4aR,6bR,9R,10aS,11aS,11bR)-3-hydroxy-4,4,6b,11b-tetramethyl-10-methylidene-2,3,4a,5,7,8,9,10a,11,11a-decahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPXKYFQXGRBOHI-VNOWFXLQSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.932 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.841 |
| Compound Name | KadcoccineacidC |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.758009000000001 |
| Inchi | InChI=1S/C30H46O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10-11,18,21,23-26,31H,3,8-9,12-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,24-,25+,26-,29+,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@H](C1=C)C[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)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