Structure Database (LMSD)

Systematic Name
24-Nor-5β-cholane-3α,7α,12α,22,23-pentol
Synonyms
LM ID
LMST04060001
Status
Active
Exact Mass
Calculate m/z
396.287575
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)
UHRXWDYIMNNWLV-YORLSYTHSA-N
InChi (Click to copy)
InChI=1S/C23H40O5/c1-12(19(27)11-24)15-4-5-16-21-17(10-20(28)23(15,16)3)22(2)7-6-14(25)8-13(22)9-18(21)26/h12-21,24-28H,4-11H2,1-3H3/t12-,13-,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])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 400.97
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 3.37
Molar Refractivity 108.80

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Created at
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Updated at
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