KadcoccineacidE
PubChem CID: 137653146
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| Compound Synonyms | 2022944-05-2, KadcoccineacidE, Kadcoccine acid E, CHEMBL4095690 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z,6R)-6-[(3R,4aR,6bR,9R,10aS,11aS,11bR)-3-acetyloxy-4,4,6b,11b-tetramethyl-10-methylidene-5-oxo-1,2,3,4a,7,8,9,10a,11,11a-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKQGWGBRFAIRJQ-XSGQYPGXSA-N |
| Fcsp3 | 0.71875 |
| Logs | -4.93 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.979 |
| Compound Name | KadcoccineacidE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.664633000000002 |
| Inchi | InChI=1S/C32H46O5/c1-18(10-9-11-19(2)29(35)36)22-12-14-31(7)23(20(22)3)16-24-25(31)17-26(34)28-30(5,6)27(37-21(4)33)13-15-32(24,28)8/h11,17-18,22-24,27-28H,3,9-10,12-16H2,1-2,4-8H3,(H,35,36)/b19-11-/t18-,22-,23+,24-,27-,28+,31-,32-/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(=O)[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