KadcoccineacidM
PubChem CID: 137650933
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| Compound Synonyms | 2022944-13-2, KadcoccineacidM, Kadcoccine acid M, CHEMBL4076753 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (Z,6R)-6-[(3R,4aR,6bR,9R,10S,10aR,11aS,11bR)-3-acetyloxy-10-hydroxy-4,4,6b,10,11b-pentamethyl-2,3,4a,5,7,8,9,10a,11,11a-decahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MREICCRZGUAXQS-IWBGROFCSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.534 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.672 |
| Compound Name | KadcoccineacidM |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.815631400000002 |
| Inchi | InChI=1S/C32H50O5/c1-19(10-9-11-20(2)28(34)35)22-14-16-30(6)23-12-13-25-29(4,5)27(37-21(3)33)15-17-31(25,7)24(23)18-26(30)32(22,8)36/h11-12,19,22,24-27,36H,9-10,13-18H2,1-8H3,(H,34,35)/b20-11-/t19-,22-,24-,25+,26-,27-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@H]([C@@]1(C)O)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