chempirical

Ophiopogonin D'

C44H70O16CAS 65604-80-0855.03 g/mol

Open in Covalent MOL file
OOOOHOOHOOOHHOHOOOOHOHOH
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
R, R, S, S, S, S, R, R, R, S, S, R, S, R, R, S, S, R, R, R, R, S, S, 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
65604-80-0
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
DQYACEDUQHWXQZ-QOYNBSPSSA-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-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-
  • (3β,25R)-Spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranoside
  • Diosgenin 3-O-[α-L-rhamnopyranosyl-(1→2)][β-D-xylopyranosyl-(1→3)]-β-D-glucopyranoside

Work with Ophiopogonin D'

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.

Liriope muscari baily saponins C87480-46-4Diastereomer

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

PubChem CAS Common Chemistry NIST WebBook