chempirical

Pulchinenoside B4

C59H96O26CAS 129741-57-71221.39 g/mol

Open in Covalent MOL file
OOOOHOHOOOOOHOOOHOHOOOHOHHOHOHOHOHOOHOHHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C59H96O26
Molar mass
1221.39 g/mol
Exact mass
1220.6190 Da
logP
-2.69Crippen estimate
Polar surface area
412.8 Ų
H-bond donors / acceptors
15 / 26
Rotatable bonds
14
Stereocentres
S, R, R, R, S, S, R, R, R, R, R, S, S, R, S, S, R, R, R, R, R, S, R, R, R, R, S, R, S, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
129741-57-7
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
InChIKey
OUHBKBTZUPLIIA-OTEDBJMHSA-N
InChI
InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h24-53,60-74H,1,9-22H2,2-8H3/t24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56-,57+,58+,59-/m0/s1

Weigh it out

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

Work with Pulchinenoside B4

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

Anemoside A3129724-84-176 % similar Macranthoidin A140360-29-859 % similar Hederasaponin B36284-77-257 % similar Raddeanoside R8124961-61-156 % similar Asiaticoside16830-15-254 % similar Asperosaponin vi39524-08-851 % similar Madecassoside34540-22-250 % similar Kalopanax saponin H128730-82-550 % similar

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

Same formula

Hederacoside C14216-03-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook