Structure database (LMSD)

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LM IDLMST01010123
Common Name1,25-Dihydroxycholesterol
Systematic Namecholest-5-en-1α,3β,25-triol
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:1;O3
PubChem CID191124
InChIKeyWPCGHPRVQQXAMT-FDRPCONVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(7-6-13-25(2,3)30)21-10-11-22-20-9-8-18-15-19(28)16-24(29)27(18,5)23(20)12-14-26(21,22)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+/m1/s1
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SMILES
C1[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(O)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)[C@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.33Molar
Refractivity
123.44