chempirical

Gypsoside

C80H126O44CAS 15588-68-81791.84 g/mol

Open in Covalent MOL file
OOOOOOOOOHOOHOOOOHOHHOHOOHOHOOHOHOOHHOOOOOHOHOOOHOHHOOHOHOOHOHOOHHO
AcetalAlcoholAldehydeAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C80H126O44
Molar mass
1791.84 g/mol
Exact mass
1790.7622 Da
logP
-9.03Crippen estimate
Polar surface area
682.6 Ų
H-bond donors / acceptors
23 / 43
Rotatable bonds
22

Identifiers

CAS number
15588-68-8
SMILES
CC1OC(OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C(OC3OCC(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O
InChIKey
LAHSXXNOJMWHBH-UHFFFAOYSA-N
InChI
InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • D-Glucopyranosiduronic acid, (3β,4α)-23,28-dioxo-28-[(O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl)oxy]olean-12-en-3-yl O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]-
  • Olean-12-en-28-oic acid, 3β-[[O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]-D-glucopyranuronosyl]oxy]-23-oxo-, O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl ester
  • (3β,4α)-23,28-Dioxo-28-[(O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl)oxy]olean-12-en-3-yl O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]-D-glucopyranosiduronic acid
  • Gipsoside

Work with Gypsoside

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

Similar compounds

Macranthoidin A140360-29-873 % similar Raddeanoside R8124961-61-172 % similar Hederasaponin B36284-77-272 % similar Hederacoside C14216-03-671 % similar Kalopanax saponin H128730-82-567 % similar Araloside A7518-22-165 % similar Raddeanin A89412-79-365 % similar Ginsenoside ro34367-04-964 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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