Hexandraside F

C39H50O20CAS 140147-77-9838.81 g/mol

Open in Covalent MOL file
OOOOOOHOOHOHOHHOOHOOOOHHOHOHOHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C39H50O20
Molar mass
838.81 g/mol
Exact mass
838.2895 Da
logP
-2.11Crippen estimate
Polar surface area
317.4 Ų
H-bond donors / acceptors
11 / 20
Rotatable bonds
12
Stereocentres
S, S, R, R, S, S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
140147-77-9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChIKey
NLVBYGTTYRFJKH-YFNAFYFCSA-N
InChI
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1

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Names and synonyms

1 names
  • 3-[(6-Deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

Work with Hexandraside F

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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