Structure database (LMSD)

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LM IDLMST01010501
Common NameVerrucorosteroid F
Systematic Name20S-24S-epoxy-cholest-5-en-3β,22S-diol
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-
InChIKeyNJYTXDGYIHJKNK-PXHWIJJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-16(2)22-15-24(29)27(5,30-22)23-9-8-20-19-7-6-17-14-18(28)10-12-25(17,3)21(19)11-13-26(20,23)4/h6,16,18-24,28-29H,7-15H2,1-5H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
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SMILES
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@]5(O[C@H](C(C)C)C[C@@H]5O)C)([H])[C@@]4(C)CC[C@]3([H])[C@@]12C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic RingsRotatable Bonds2
 van der Waals
Molecular Volume
437.59Topological Polar
Surface Area
51.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.64Molar
Refractivity
121.99