Structure Database (LMSD)

Systematic Name
24-Nor-5β-cholane-3α,12α,22,23-tetrol
Synonyms
LM ID
LMST04060006
Status
Active
Exact Mass
Calculate m/z
380.29266
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MEGHYHKXGSKUIU-FFRQVMGHSA-N
InChi (Click to copy)
InChI=1S/C23H40O4/c1-13(20(26)12-24)17-6-7-18-16-5-4-14-10-15(25)8-9-22(14,2)19(16)11-21(27)23(17,18)3/h13-21,24-27H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20?,21-,22-,23+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CO)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 392.18
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 4.11
Molar Refractivity 106.90

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Created at
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Updated at
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