(2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-5-yl]oxy]-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
PubChem CID: 162672150
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| Compound Synonyms | CHEMBL4792638 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-5-yl]oxy]-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C55H76O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXOFSSKMMSCVSL-MWEOUSDPSA-N |
| Fcsp3 | 0.5272727272727272 |
| Logs | -1.733 |
| Rotatable Bond Count | 22.0 |
| Logd | 6.738 |
| Compound Name | (2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-5-yl]oxy]-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 864.554 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 864.554 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 865.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -13.261323380952382 |
| Inchi | InChI=1S/C55H76O8/c1-36(22-14-26-40(5)52(57)58)18-12-20-38(3)24-16-30-54(10)32-28-45-35-46(34-42(7)49(45)62-54)61-51-47-29-33-55(11,63-50(47)44(9)43(8)48(51)56)31-17-25-39(4)21-13-19-37(2)23-15-27-41(6)53(59)60/h18-19,24-27,34-35,56H,12-17,20-23,28-33H2,1-11H3,(H,57,58)(H,59,60)/b36-18+,37-19+,38-24+,39-25+,40-26+,41-27+/t54-,55-/m1/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)OC3=C(C(=C(C4=C3CC[C@@](O4)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)C)C)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