Structure Database (LMSD)
Common Name
5alpha-Cyprinol
Systematic Name
5α-Cholestane-3α,7α,12α,26,27-pentol
Synonyms
LM ID
LMST04030019
Formula
Exact Mass
Calculate m/z
452.350175
Sum Composition
Status
Curated
3D model of 5alpha-Cyprinol
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
References
String Representations
InChiKey (Click to copy)
JNMALBXXJSWZQY-BBBUMGABSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,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(CO)CO)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
7
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
Admin
Created at
-
Updated at
20th Mar 2024