Structure Database (LMSD)
Common Name
9Z-Capsanthin-5,6-epoxide
Systematic Name
(9Z,3S,5R,6S,3'S,5'R)-5,6-Epoxy-3,3'-dihydroxy-5,6-dihydro-β,kappa-caroten-6'-one
Synonyms
- 9-cis-Capsanthin-5,6-epoxide
3D model of 9Z-Capsanthin-5,6-epoxide
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)
QAILMWKAKHIIHL-FXVNZRQYSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20-/t33-,34+,38-,39-,40+/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1O)/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C([C@]1(C)C(C)(C)C[C@@H](O)C1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
3
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
672.24
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
10.16
Molar Refractivity
186.15
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022