Structure Database (LMSD)
Common Name
Capsanthone
Systematic Name
(3R,5'R)-3-Hydroxy-β,kappa-carotene-3',6'-dione
Synonyms
3D model of Capsanthone
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)
RSVFJNWBMXVMGE-LXQXRHSASA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1
SMILES (Click to copy)
C1C(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/C([C@]2(C)CC(=O)CC2(C)C)=O)=C(C)C[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
670.53
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
10.30
Molar Refractivity
184.10
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022