Pulchinenoside B4

C59H96O26CAS 129741-57-71221.39 g/mol

Open in Covalent MOL file
OOOOHOHOOOOHOOOOHOHOOOHOHHOOHOHHOOHOHHOHO
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

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
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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Hederacoside C14216-03-6

Elsewhere

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