Structure Database (LMSD)
Common Name
Didehydrotrikentriorhodin
Systematic Name
3,8-Dihydroxy-7',8'-didehydro-kappa,chi-caroten-6-one
Synonyms
3D model of Didehydrotrikentriorhodin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YMIWPIXYGPMQGJ-LMSBXISVSA-N
InChi (Click to copy)
InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,32-20+,37-25-
SMILES (Click to copy)
C(#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C)C1=CC=C(C)C(C)=C1C
References
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
1
Rotatable Bonds
9
Van der Waals Molecular Volume
654.35
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
9.90
Molar Refractivity
183.34
Admin
Created at
17th Nov 2021
Updated at
2nd May 2023