Structure database (LMSD)

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LM IDLMST01010308
Common Name16β,20S-dihydroxycholestan-3-one
Systematic Name16β,20S-dihydroxy-5-α-cholestan-3-one
Synonyms16S,20S-diydroxycholestane-3-dione
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 CID10047655
CHEBI ID172978
InChIKeyJTNSBTTTXGDDMP-RXROTWSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h17-18,20-24,29-30H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](O)(C)CCCC(C)C)[C@@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])CC(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.34Molar
Refractivity
121.95