Structure Database (LMSD)
Common Name
Bullatacinone
Systematic Name
(3S,5R)-3-acetonyl-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one
Synonyms
- AC1L9BBA
- C08470
LM ID
LMFA05000646
Formula
Exact Mass
Calculate m/z
622.480855
Sum Composition
Status
Curated
3D model of Bullatacinone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
KGGVWMAPBXIMEM-SVNAPJKMSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33?,34-,35-,36?/m1/s1
SMILES (Click to copy)
O1[C@@]([H])([C@@H](CCCCCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O)CCC1[C@@]1([H])CCC([C@H](CCCCCCCCCC)O)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
3
Aromatic Rings
0
Rotatable Bonds
25
Van der Waals Molecular Volume
667.83
Topological Polar Surface Area
108.50
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
10.15
Molar Refractivity
178.07
Admin
Created at
-
Updated at
-