Structure Database (LMSD)
Systematic Name
3α,7α-Dihydroxy-12-oxo-5α-cholestan-26-oic acid
Synonyms
LM ID
LMST04030129
Formula
Exact Mass
Calculate m/z
448.318875
Sum Composition
Status
Active
3D model of
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)
XPWTVOWNEGQWTQ-ONUYJRAFSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17-,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
464.89
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.26
Molar Refractivity
123.84
Admin
Created at
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Updated at
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