2-[2,5-Dihydroxy-3,6-dioxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl]-3,6-dihydroxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID: 163010370
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2,5-dihydroxy-3,6-dioxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl]-3,6-dihydroxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 14.2 |
| Molecular Formula | C52H70O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKQYCACEEGWKOK-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -0.535 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.882 |
| Compound Name | 2-[2,5-Dihydroxy-3,6-dioxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-1,4-dien-1-yl]-3,6-dihydroxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.507 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 823.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -12.383968799999998 |
| Inchi | InChI=1S/C52H70O8/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-31-41-45(53)49(57)43(50(58)46(41)54)44-51(59)47(55)42(48(56)52(44)60)32-30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h17-18,21-22,25-26,29-30,53,55,58,60H,11-16,19-20,23-24,27-28,31-32H2,1-10H3 |
| Smiles | CC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=O)C(=C(C1=O)O)C2=C(C(=O)C(=C(C2=O)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)O)C)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients