KadcoccineacidJ
PubChem CID: 137652123
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| Compound Synonyms | 2022944-10-9, KadcoccineacidJ, Kadcoccine acid J, CHEMBL4077304 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(3R,4aR,6bR,10aR,11aS,11bR)-3-acetyloxy-10-(hydroxymethyl)-4,4,6b,11b-tetramethyl-1,2,3,4a,5,7,8,10a,11,11a-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZAAKELRNUDSCZ-OUGYKOSNSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.707 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.21 |
| Compound Name | KadcoccineacidJ |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.063032200000002 |
| Inchi | InChI=1S/C32H48O5/c1-19(9-8-10-20(2)29(35)36)22-13-15-31(6)24-11-12-27-30(4,5)28(37-21(3)34)14-16-32(27,7)26(24)17-25(31)23(22)18-33/h10-11,19,25-28,33H,8-9,12-18H2,1-7H3,(H,35,36)/b20-10-/t19-,25+,26-,27+,28-,31+,32-/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)C1=C([C@@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)[C@@]2(CC1)C)CO |
| 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