(2E,6E,10E)-13-[(2R)-5-[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
PubChem CID: 162667224
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4786473 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,6E,10E)-13-[(2R)-5-[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 14.2 |
| Molecular Formula | C54H74O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYVZYZCIOZZMDQ-SPKLKURASA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -0.46 |
| Rotatable Bond Count | 21.0 |
| Logd | 6.453 |
| Compound Name | (2E,6E,10E)-13-[(2R)-5-[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 850.538 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 850.538 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 851.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -12.852029406451615 |
| Inchi | InChI=1S/C54H74O8/c1-35(21-13-25-39(5)51(57)58)17-11-19-37(3)23-15-29-53(9)31-27-43-47(45(55)33-41(7)49(43)61-53)48-44-28-32-54(10,62-50(44)42(8)34-46(48)56)30-16-24-38(4)20-12-18-36(2)22-14-26-40(6)52(59)60/h17-18,23-26,33-34,55-56H,11-16,19-22,27-32H2,1-10H3,(H,57,58)(H,59,60)/b35-17+,36-18+,37-23+,38-24+,39-25+,40-26+/t53-,54-/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1O[C@@](CC2)(CC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)\C)\C)\C)C)C3=C(C=C(C4=C3CC[C@](O4)(CC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)\C)\C)\C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients