Structure database (LMSD)

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LM IDLMST01010249
Common Name-
Systematic Name5,6α-epoxy-cholest-7-en-3β,9α-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 CID52931297
InChIKeyQIPMNTFZFUFTDE-BCBAPGJRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23-27(30-23)16-19(28)11-12-25(27,5)26(22,29)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1
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SMILES
C12=C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1(O)CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
437.59Topological Polar
Surface Area
52.99Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.78Molar
Refractivity
122.06