Structure Database (LMSD)
Systematic Name
2β,3α,7α,12α-Tetrahydroxy-5β-cholestan-26-oic acid
Synonyms
LM ID
LMST04030042
Formula
Exact Mass
Calculate m/z
466.32944
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)
CGPYXOCZBMZIIR-GSDIULEPSA-N
InChi (Click to copy)
InChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-24-19(12-23(31)27(17,18)4)26(3)13-22(30)20(28)10-16(26)11-21(24)29/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18+,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](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)[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
476.32
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.59
Molar Refractivity
127.26
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Created at
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Updated at
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