Structure Database (LMSD)
Common Name
(3S,5R,6S,3'S,5'R)-3,6-Epoxy-5,3',8'-triihydroxy-beta,kappa-caroten-6'-one
Systematic Name
(3S,5R,6S,3'S,5'R)-3,6-Epoxy-5,3',8'-triihydroxy-β,kappa-caroten-6'-one
Synonyms
3D model of (3S,5R,6S,3'S,5'R)-3,6-Epoxy-5,3',8'-triihydroxy-beta,kappa-caroten-6'-one
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)
GBDITKZBAOCLPE-NGKWUEFESA-N
InChi (Click to copy)
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1
SMILES (Click to copy)
C(/C=C/[C@]12O[C@H](C[C@]1(O)C)CC2(C)C)(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(\O)=C\C([C@@]1(C)C(C)(C)C[C@H](O)C1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
3
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
681.03
Topological Polar Surface Area
89.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
10.05
Molar Refractivity
187.73
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022