Structure database (LMSD)

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LM IDLMST01090006
Common NameHippuristanolide
Systematic Name3α-acetoxy-24-methyl-(11β,18),(18,20R)-diepoxy-5α-furospirostane
Synonyms-
Exact Mass
500.3138 (neutral)    Calculate m/z:
FormulaC30H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurospirostanols and derivatives [ST0109]
PubChem CID52931485
InChIKeyVTXVCHLLYAKBLO-SIUFOHQSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15?,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30?/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])[C@H]4O[C@]5([H])O[C@]6(C7(OC(C)(C)C(C)C7)O[C@@H]7[C@H]6[C@]5([C@]([H])([C@]3([H])CC[C@@]2([H])C[C@H](OC(=O)C)C1)C7)C4)C
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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 Atoms36Rings8Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
478.78Topological Polar
Surface Area
71.50Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP7.23Molar
Refractivity
134.15