Structure Database (LMSD)
Common Name
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
Systematic Name
3β-hydroxy-4β-methyl-5α-cholest-7-ene-4α-carbaldehyde
Synonyms
- 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
- 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
LM ID
LMST01010204
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
3D model of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
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)
HCOOTBJPHHNRCV-AQTSNUJDSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@](C=O)(C)[C@@]2([H])[C@@]1(C)[C@]1([H])C([C@@]3([H])[C@@](C)([C@@]([H])([C@H](C)CCCC(C)C)CC3)CC1)=CC2
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.49
Molar Refractivity
129.12
Admin
Created at
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Updated at
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