Structure Database (LMSD)
Common Name
7alpha,12alpha-dihydroxy-3-oxocholest-4-en-27-oic acid
Systematic Name
7α,12α-dihydroxy-3-oxocholest-4-en-26-oic acid
Synonyms
LM ID
LMST04030150
Formula
Exact Mass
Calculate m/z
446.303225
Sum Composition
Status
Active
3D model of 7alpha,12alpha-dihydroxy-3-oxocholest-4-en-27-oic acid
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)
PEIQVFBLXUEBGA-HMRLIYTKSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/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/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,16?,19-,20?,21?,22-,23+,24?,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CCC4C3[C@H](O)CC2=CC(=O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
462.25
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.18
Molar Refractivity
123.82
Admin
Created at
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Updated at
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