Structure Database (LMSD)
Common Name
Bastaxanthol b diacetate
Systematic Name
3,19-Bis-ethanoyloxy-7,8-didehydro-3',6'-dioxo-β,kappa-Carotene-16'-al
Synonyms
3D model of Bastaxanthol b diacetate
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)
REXIBEVDZUKHNY-MRABGFDYSA-N
InChi (Click to copy)
InChI=1S/C44H56O7/c1-31(17-13-18-33(3)21-24-41(49)44(10)27-38(48)26-43(44,9)30-45)15-11-12-16-32(2)19-14-20-37(29-50-35(5)46)22-23-40-34(4)25-39(51-36(6)47)28-42(40,7)8/h11-21,24,39,45H,25-30H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,31-15+,32-16+,33-18+,37-20-/t39-,43+,44+/m1/s1
SMILES (Click to copy)
C(=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\COC(=O)C)/C#CC1C(C)(C)C[C@H](OC(=O)C)CC=1C)\C(=O)[C@]1(C)CC(=O)C[C@]1(CO)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
2
Aromatic Rings
Rotatable Bonds
15
Van der Waals Molecular Volume
766.97
Topological Polar Surface Area
106.97
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
9.40
Molar Refractivity
205.63
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022