chempirical

(3β,4α,16β,21β,22α)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl β-D-glucopyranosiduronic acid

C43H66O14CAS 122168-40-5806.99 g/mol

Open in Covalent MOL file
OOHOOOHOOOOOHOHHOHOOH
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C43H66O14
Molar mass
806.99 g/mol
Exact mass
806.4453 Da
logP
3.03Crippen estimate
Polar surface area
229.7 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
8
Stereocentres
R, R, R, S, S, R, R, S, R, S, S, S, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
122168-40-5
SMILES
C/C=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChIKey
VEFSVJGWJQPWFS-ZXKKMYOJSA-N
InChI
InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl
  • β-D-Glucopyranosiduronic acid, [3β,4α,16β,21β(E),22α]-28-(acetyloxy)-16,22,23-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl
  • β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl
  • (+)-Gymnemic acid I
  • Gymnemic acid I

Work with (3β,4α,16β,21β,22α)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl β-D-glucopyranosiduronic acid

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. All similar compounds

Elsewhere

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