Structure database (LMSD)

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LM IDLMST01130002
Common NameScillirosidin
Systematic Name6β-acetoxy-3β,8β,14β-trihydroxybufa-4,20,22-trienolide
Synonyms-
Exact Mass
442.2355 (neutral)    Calculate m/z:
FormulaC26H34O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID52931494
CHEBI ID37417
InChIKeyGDCPHDCZAIPAOR-QXVHPVESSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H34O6/c1-15(27)18-13-25(30)21(23(2)9-6-17(28)12-20(18)23)8-10-24(3)1
9(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-19,21,28,30-31H,6-11,13H2
,1-3H3/t17-,18-,19+,21+,23-,24+,25-,26+/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(O)C[C@@
H](C(C)=O)C2=C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
425.20Topological Polar
Surface Area
107.97Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP4.85Molar
Refractivity
119.55