Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,22,25-pentol
Synonyms
LM ID
LMST04030032
Status
Active
Exact Mass
Calculate m/z
452.350175
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)
PPPJDFCEPHGXCD-YGFSCYPHSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(21(29)9-10-25(2,3)32)18-6-7-19-24-20(14-23(31)27(18,19)5)26(4)11-8-17(28)12-16(26)13-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,20-,21?,22+,23-,24-,26-,27+/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)CCC(O)(C)C)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 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.93
Molar Refractivity 127.27

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Created at
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Updated at
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