Structure Database (LMSD)
Systematic Name
5β-Cholestane-2β,3α,7α,12α,26-pentol
Synonyms
LM ID
LMST04030004
Formula
Exact Mass
Calculate m/z
452.350176
Sum Composition
Status
Curated
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)
HULTZIXIJZAWNK-QNZXEWCPSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3/t15?,16-,17+,18-,19+,20+,21+,22-,23+,24+,25+,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)CO)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
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
470.17
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
4.78
Molar Refractivity
127.20
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Created at
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Updated at
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