Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Systematic Name
3α,7α,12α-trihydroxy-5β-cholestan-26-al
Synonyms
- (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al
- 3,7,12-trihydroxycholestan-26-al
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
- 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
LM ID
LMST04030164
Formula
Exact Mass
Calculate m/z
434.33961
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
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
String Representations
InChiKey (Click to copy)
USFJGINJGUIFSY-XZULNKEGSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC[C@]2(C)[C@]3(C[C@H](O)[C@@]4([C@](CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]12[H])([C@H](C)CCCC(C)C=O)[H])C)[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
458.74
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.45
Molar Refractivity
123.78
Admin
Created at
-
Updated at
-