Structure Database (LMSD)
Common Name
3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid
Systematic Name
3β-hydroxy-4α-methyl-5α-cholest-7-ene-4β-carboxylic acid
Synonyms
LM ID
LMST01010189
Formula
Exact Mass
Calculate m/z
444.360345
Sum Composition
Status
Curated
3D model of 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid
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)
UQFZKTIHSICSPG-HBQODBAGSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@](C(O)=O)(C)[C@]2([H])CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCCC(C)C)CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
481.91
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
7.38
Molar Refractivity
130.69
Admin
Created at
-
Updated at
-