Anemoside A3

C₄₁H₆₆O₁₂CAS 129724-84-1750.97 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Carboxylic acid Ether

Properties

Molecular formula: C₄₁H₆₆O₁₂
Molar mass: 750.97 g/mol
Exact mass: 750.4554 Da
logP: 3.38Crippen estimate
Polar surface area: 195.6 Å²
H-bond donors / acceptors: 7 / 11
Rotatable bonds: 7
Stereocentres: S, R, R, R, S, R, S, S, S, S, R, R, R, R, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number

129724-84-1

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O

InChIKey

ISNDTNDJSXYNKT-DVIRKNLQSA-N

InChI

InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-,39+,40+,41-/m0/s1

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Names and synonyms

1 names

Anemoside A3 pulchinenoside A3

Work with Anemoside A3

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

Pulchinenoside B4129741-57-776 % similar Betulinic acid472-15-154 % similar Kalopanax saponin H128730-82-554 % similar Bevirimat174022-42-552 % similar (+)-Betulonic acid4481-62-351 % similar Pulsatilla saponin D68027-15-651 % similar Raddeanin A89412-79-348 % similar Hederacoside C14216-03-648 % similar

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

Same formula

α-Hederin27013-91-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook