Structure Database (LMSD)
Common Name
(25S)-dafachronic acid
Systematic Name
(5α,25S)-3-oxocholestan-26-oic acid
Synonyms
LM ID
LMST04030220
Formula
Exact Mass
Calculate m/z
416.329045
Sum Composition
Status
Active
3D model of (25S)-dafachronic 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)
VJABJEQGFJMMDO-SVXMJBLUSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC[C@H](C)C(=O)O)CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
447.31
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.74
Molar Refractivity
120.04
Admin
Created at
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Updated at
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