chempirical

Zingiberensis saponin I

C51H82O22CAS 91653-50-81047.20 g/mol

Open in Covalent MOL file
OOOOHOOOHOHOOOHOHHOHOHOHOOOHOOHOHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C51H82O22
Molar mass
1047.20 g/mol
Exact mass
1046.5298 Da
logP
-1.96Crippen estimate
Polar surface area
335.1 Ų
H-bond donors / acceptors
12 / 22
Rotatable bonds
11
Stereocentres
R, R, S, R, S, S, S, S, S, R, S, R, R, S, S, R, S, R, S, R, R, S, R, S, S, R, 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. Search the SDS library

Identifiers

CAS number
91653-50-8
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
InChIKey
XJOTXMLDNWCDRH-HAUZKCKMSA-N
InChI
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,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-/m1/s1

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

Names and synonyms

1 names
  • Glucopyranosyl-(1-3)-deltonin

Work with Zingiberensis saponin I

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

(+)-Dioscin19057-60-494 % similar Prosapogenin A19057-67-193 % similar Gracillin19083-00-292 % similar Polyphyllin D76296-72-592 % similar Methylprotodioscin54522-52-085 % similar Trillin14144-06-084 % similar Ophiopogonin D'65604-80-084 % similar Liriope muscari baily saponins C87480-46-484 % similar

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

Elsewhere

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