chempirical

Liriope muscari baily saponins C

C44H70O16CAS 87480-46-4855.03 g/mol

Open in Covalent MOL file
OOOOHHOOOHOHOOHOOOHOHHOO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C44H70O16
Molar mass
855.03 g/mol
Exact mass
854.4664 Da
logP
0.85Crippen estimate
Polar surface area
235.7 Ų
H-bond donors / acceptors
8 / 16
Rotatable bonds
7
Stereocentres
S, R, S, R, S, S, S, S, S, R, S, R, R, S, R, R, S, R, 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
87480-46-4
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)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
InChIKey
DQYACEDUQHWXQZ-YZBXVEJJSA-N
InChI
InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(52)34(50)31(47)21(3)55-40)37(33(49)29(16-45)57-41)58-39-35(51)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39-,40-,41+,42-,43-,44+/m0/s1

Weigh it out

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

Work with Liriope muscari baily saponins C

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ophiopogonin D'65604-80-0Diastereomer

Similar compounds

Gracillin19083-00-290 % similar Prosapogenin A19057-67-185 % similar (+)-Dioscin19057-60-484 % similar Zingiberensis saponin I91653-50-884 % similar Methylprotodioscin54522-52-079 % similar Trillin14144-06-078 % similar Protodioscin55056-80-974 % similar Solasonine19121-58-572 % similar

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

Same formula

Polyphyllin D76296-72-5 Ophiopogonin D945619-74-9

Elsewhere

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