Structure Database (LMSD)
Systematic Name
3β-[[3-[(4-Aminobutyl)amino]propyl]amino]-24-oxo-5α-cholestane-7α,26-diol 26-sulfate
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FPONVJDJOHMLCJ-ZTGGERBASA-N
InChi (Click to copy)
InChI=1S/C34H63N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-29,31-32,36-37,39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@@]3([H])C[C@@H](NCCCNCCCCN)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)C(COS(O)(=O)=O)C)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
4
Aromatic Rings
Rotatable Bonds
17
Van der Waals Molecular Volume
648.93
Topological Polar Surface Area
150.98
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
7.98
Molar Refractivity
177.62
Admin
Created at
9th Nov 2021
Updated at
19th Feb 2024