Structure database (LMSD)

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LM IDLMST01090005
Common NameHippuristanacetal
Systematic Name3α-acetoxy-11β-hydroxy-24S-methyl-5α-furospirostane 18,20R-lactone
Synonyms-
Exact Mass
516.3087 (neutral)    Calculate m/z:
FormulaC30H44O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurospirostanols and derivatives [ST0109]
PubChem CID52931484
InChIKeyFBXCZFKRVKDTMI-XVDGUYACSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,27-,28+,29+,30?/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]45C(=O)O[C@]6(C7(O[C@H]([C@@H]46)C[C@@]5([H])[C@]3([H])CC[C@@]2([H])C[C@H](OC(=O)C)C1)C[C@H](C)C(C)(C)O7)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 Atoms37Rings7Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
497.29Topological Polar
Surface Area
97.50Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP6.10Molar
Refractivity
135.99