Structure database (LMSD)

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LM IDLMST01010485
Common Name-
Systematic Name5α-cholesta-24-en-3β,20β-diol-23-one
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID-
InChIKeyJLSGWGFUNKKVBT-YJPGMPNYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(2)14-20(29)16-27(5,30)24-9-8-22-21-7-6-18-15-19(28)10-12-25(18,3)23(21)11-13-26(22,24)4/h14,18-19,21-24,28,30H,6-13,15-16H2,1-5H3/t18-,19-,21-,22-,23-,24-,25-,26-,27-/m0/s1
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SMILES
C1C[C@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@](O)(C)CC(=O)/C=C(\C)/C)[C@@]4(C)CC[C@]3([H])[C@@]12C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic RingsRotatable Bonds4
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.26Molar
Refractivity
121.93