Structure database (LMSD)

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LM IDLMST05050034
Common NameHesperuside C
Systematic Name7-O-(6-O-methyl-β-D-galactofuranosyl)-16-O-(3-O-methyl-β-D-galactopyranosyl)-
24-methylene-cholest-8(14)-en-3α,6β,7β,16αtetrol
Synonyms-
Exact Mass
798.4766 (neutral)    Calculate m/z:
FormulaC42H70O14
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID-
InChIKeyCCLAURIXRDODOX-IAOMLZBXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H70O14/c1-19(2)20(3)9-10-21(4)30-27(53-40-35(50)38(52-8)32(47)28(17-43)54-40)16-24-29-23(12-14-42(24,30)6)41(5)13-11-22(44)15-25(41)31(46)37(29)56-39-34(49)33(48)36(55-39)26(45)18-51-7/h19,21-23,25-28,30-40,43-50H,3,9-18H2,1-2,4-8H3/t21-,22-,23+,25-,26-,27-,28-,30+,31+,32+,33-,34-,35-,36+,37-,38+,39+,40-,41-,42+/m1/s1
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SMILES
C1C[C@@H](O)C[C@]2([H])[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H]([C@@H](COC)O)O3)C3=C4C[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O)[C@@H](CO)O5)[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C
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StatusActive
ReferencesThree New Cytotoxic Polyhydroxysteroidal Glycosides From Starfish Craspidaster Hesperus
Mar Drugs 2016
DOI: 10.3390/md14100189
PMID: 27775561
Calculated physicochemical properties (?):
 Heavy Atoms56Rings6Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
778.78Topological Polar
Surface Area
221.36Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
14
 logP6.15Molar
Refractivity
210.81