Structure database (LMSD)

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LM IDLMST01060011
Common Name-
Systematic Name7β-acetoxy-gorgostan-3β,5α,6β-triol
Synonyms-
Exact Mass
518.3971 (neutral)    Calculate m/z:
FormulaC32H54O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 32:2;O5
PubChem CID21636159
InChIKeyKSWPGBOZNQWLFD-AXTSUWAQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@@H](OC(C)=O)[C@@H](O)[C@@]2(O)C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
541.67Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP6.73Molar
Refractivity
146.44