Structure Database (LMSD)
Common Name
7alpha,12alpha,26-trihydroxycholest-4-en-3-one
Systematic Name
7α,12α,26-trihydroxycholest-4-en-3-one
Synonyms
- 4-cholesten-7alpha,12alpha,26-triol-3-one
LM ID
LMST04030158
Formula
Exact Mass
Calculate m/z
432.32396
Sum Composition
Status
Active
3D model of 7alpha,12alpha,26-trihydroxycholest-4-en-3-one
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)
WOODKECARRKLJJ-DIJRFRLPSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/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/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)[C@@H](O)C[C@@]3([H])[C@@]([H])([C@H](O)CC4=CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCCC(CO)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
456.10
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.37
Molar Refractivity
123.76
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Created at
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Updated at
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