Structure database (LMSD)

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LM IDLMPR0102070033
Common Name7-Dehydrologanin tetraacetate
Systematic Name-
Synonyms-
Exact Mass
556.1792 (neutral)    Calculate m/z:
FormulaC25H32O14
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]
PubChem CID443349
KEGG IDC11668
InChIKeyWXNZYXJASJZABT-SIDXAJJHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H32O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,18-22,24-25H,7,9H2,1-6H3/t10-,15+,18+,19+,20+,21-,22+,24-,25-/m0/s1
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SMILES
C(=O)(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(C)=O)OC(=O)C)OC(C)=O)O[C@@H]1OC=C(C(=O)OC)[C@@]2([H])CC(=O)[C@H](C)[C@]21[H])C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings3Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
508.56Topological Polar
Surface Area
180.40Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
14
 logP2.34Molar
Refractivity
127.34