Structure Database (LMSD)
Common Name
Cucurbitaxanthin A
Systematic Name
(3R,3'S,5'R,6'R)-3',6'-Epoxy-5',6'-dihydro-β,β-carotene-3,5'-diol
Synonyms
3D model of Cucurbitaxanthin A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
LMIFPRVTIOZTJN-SZYTUFQFSA-N
InChi (Click to copy)
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(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)CC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]12O[C@H](C[C@]1(O)C)CC2(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
3
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
663.45
Topological Polar Surface Area
51.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
10.90
Molar Refractivity
185.74
Admin
Created at
-
Updated at
26th Dec 2021