Structure database (LMSD)

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LM IDLMST01130008
Common NameProscillaridin A
Systematic Name3-O-(α-L-rhamnopyranosyl)-3β,14β-dihydroxybufa-4,20,22-trienolide
SynonymsScillarenin 3-O-rhamnoside
Exact Mass
530.2880 (neutral)    Calculate m/z:
FormulaC30H42O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID52931497
InChIKeyMYEJFUXQJGHEQK-VHQBXUGUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-
22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,2
4-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24-,25-,26?,27-,28-,29+,30-/m0
/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CCC
2=C[C@@H](O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings6Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
502.26Topological Polar
Surface Area
131.66Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP5.92Molar
Refractivity
141.80