Structure database (LMSD)

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LM IDLMST05050005
Common NamePandaroside C
Systematic Name3β-[β-glucopyranosyl-(1-2)-β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,
14β-cholest-16-ene-15,23-dione
Synonyms-
Exact Mass
740.4347 (neutral)    Calculate m/z:
FormulaC39H64O13
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID52931555
InChIKeyRXLHJBLCAVIELX-XYSUJDJUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H64O13/c1-18(2)14-21(41)15-19(3)24-8-9-25-23-7-6-20-16-22(10-12-38(20,4)26(23)11-13-39(24,25)5)49-37-34(31(45)30(44)33(51-37)35(47)48)52-36-32(46)29(43)28(42)27(17-40)50-36/h18-20,22-34,36-37,40,42-46H,6-17H2,1-5H3,(H,47,48)/t19-,20+,22+,23+,24-,25-,26+,27?,28-,29?,30+,31?,32+,33?,34+,36+,37-,38+,39-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)CC(C)C)CC[C@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O)C(O)[C@H](O)C(CO)O3)C(O)[C@H](O)C(C(=O)O)O2)C1
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
Calculated physicochemical properties (?):
 Heavy Atoms52Rings6Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
718.09Topological Polar
Surface Area
216.81Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP5.82Molar
Refractivity
191.41