Kalopanax saponin H

C₄₇H₇₆O₁₇CAS 128730-82-5913.11 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Carboxylic acid Ether

Properties

Molecular formula: C₄₇H₇₆O₁₇
Molar mass: 913.11 g/mol
Exact mass: 912.5083 Da
logP: 1.35Crippen estimate
Polar surface area: 274.7 Å²
H-bond donors / acceptors: 10 / 16
Rotatable bonds: 9
Stereocentres: S, S, R, R, S, R, S, S, S, S, R, R, R, R, R, S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

128730-82-5

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]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O

InChIKey

AMXYFWUYMQOLRN-BHGPNLNISA-N

InChI

InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1

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

Names and synonyms

1 names

Kalopanaxsaponin H

Work with Kalopanax saponin H

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

α-Hederin27013-91-889 % similar Macranthoidin A140360-29-885 % similar Raddeanin A89412-79-383 % similar Hederacoside C14216-03-678 % similar Hederacolchiside A1106577-39-378 % similar Asperosaponin vi39524-08-871 % similar Raddeanoside R8124961-61-170 % similar Hederasaponin B36284-77-269 % similar

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

Same formula

Pulsatilla saponin D68027-15-6

Elsewhere

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