Structure Database (LMSD)
Common Name
N-(3beta,7beta,dihydroxycholest-5-en-24-oyl) glycine
Systematic Name
N-(3β,7β,dihydroxycholest-5-en-24-oyl) glycine
Synonyms
LM ID
LMST05030017
Formula
Exact Mass
Calculate m/z
447.298474
Sum Composition
Status
Active
3D model of N-(3beta,7beta,dihydroxycholest-5-en-24-oyl) glycine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
BMRAURDLHOPSBE-FRMRTHFDSA-N
InChi (Click to copy)
InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h13,15,17-21,24,28-29H,4-12,14H2,1-3H3,(H,27,30)(H,31,32)/t15-,17+,18-,19+,20+,21+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
455.95
Topological Polar Surface Area
106.86
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.37
Molar Refractivity
123.15
Admin
Created at
26th Jan 2021
Updated at
24th Apr 2024