Anemoside A3

C41H66O12CAS 129724-84-1750.97 g/mol

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AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C41H66O12
Molar mass
750.97 g/mol
Exact mass
750.4554 Da
logP
3.38Crippen estimate
Polar surface area
195.6 Ų
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

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
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 23-Hydroxybetulinic acid85999-40-261 % 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 Dipsacoside B33289-85-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Hederin27013-91-8

Elsewhere

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