Structure Database (LMSD)
Systematic Name
1,7-Dioxo-5β-chol-2-en-24-oic Acid
Synonyms
LM ID
LMST04010277
Formula
Exact Mass
Calculate m/z
386.24571
Sum Composition
Status
Active
3D model of
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)
WTQLNJZNUFNEMV-DZCIQFTJSA-N
InChi (Click to copy)
InChI=1S/C24H34O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(11-12-23(16,17)2)24(3)15(13-19(22)25)5-4-6-20(24)26/h4,6,14-18,22H,5,7-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23-,24+/m1/s1
SMILES (Click to copy)
C1(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[C@]2([H])CC=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
398.92
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
4.67
Molar Refractivity
106.55
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Created at
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Updated at
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