KadcoccineacidA
PubChem CID: 137632967
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| Compound Synonyms | 2022944-01-8, KadcoccineacidA, Kadcoccine acid A, CHEMBL4065630 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E,4R,6R)-6-[(3R,4aR,6bR,9R,10aS,11aS,11bR)-3-acetyloxy-4,4,6b,11b-tetramethyl-10-methylidene-2,3,4a,5,7,8,9,10a,11,11a-decahydro-1H-benzo[a]fluoren-9-yl]-4-hydroxy-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PATMQWJBKLRRDH-VTULZISZSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.941 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.419 |
| Compound Name | KadcoccineacidA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.532232200000003 |
| Inchi | InChI=1S/C32H48O5/c1-18(15-22(34)16-19(2)29(35)36)23-11-13-31(7)24-9-10-27-30(5,6)28(37-21(4)33)12-14-32(27,8)26(24)17-25(31)20(23)3/h9,16,18,22-23,25-28,34H,3,10-15,17H2,1-2,4-8H3,(H,35,36)/b19-16+/t18-,22-,23-,25+,26-,27+,28-,31+,32-/m1/s1 |
| Smiles | C[C@H](C[C@H](/C=C(\C)/C(=O)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)OC(=O)C)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