beta,epsilon-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-, (3S,3'R,5R,6S,6'R)-
PubChem CID: 5368230
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| Compound Synonyms | .beta.,.epsilon.-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-, (3S,3'R,5R,6S,6'R)-, DYUUPIKEWLHQGQ-IMJKPWSQSA-N, 6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol # |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Is Pains | False |
| Molecular Formula | C40H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYUUPIKEWLHQGQ-IMJKPWSQSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 10.0 |
| Compound Name | beta,epsilon-Carotene-3,3'-diol, 5,6-epoxy-5,6-dihydro-, (3S,3'R,5R,6S,6'R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.377187000000001 |
| Inchi | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+ |
| Smiles | CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C)(C)C)O |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients