Structure Database (LMSD)

Common Name
5alpha-hydroxycholesterol
Systematic Name
Cholestan-3β,5α-diol
Synonyms
LM ID
LMST01010275
Formula
Exact Mass
Calculate m/z
404.36543
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
YGJKELZDRWFHOR-POBUXQGNSA-N
InChi (Click to copy)
InChI=1S/C27H48O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2(O)C[C@@H](O)C1

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 443.80
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.16
Molar Refractivity 121.56

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Created at
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Updated at
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