chempirical

Ophiopogonin D

C44H70O16CAS 945619-74-9855.03 g/mol

Open in Covalent MOL file
OOOHOOOHOOOHOHOHOOOHHOHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C44H70O16
Molar mass
855.03 g/mol
Exact mass
854.4664 Da
Melting point
263–265 °C
logP
0.85Crippen estimate
Polar surface area
235.7 Ų
H-bond donors / acceptors
8 / 16
Rotatable bonds
6
Stereocentres
R, R, S, S, S, R, R, R, R, S, S, S, R, S, R, R, S, S, R, R, R, R, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
945619-74-9
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[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)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
FHKHGNFKBPFJCB-LYLKFOBISA-N
InChI
InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,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

6 names
  • β-D-Galactopyranoside, (1β,3β,25R)-3-hydroxyspirost-5-en-1-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-6-deoxy-
  • (1β,3β,25R)-3-Hydroxyspirost-5-en-1-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-6-deoxy-β-D-galactopyranoside
  • Deacetylophiopogonin C
  • OJV-V
  • 25(R)-Ruscogenin 1-O-[α-L-rhamnopyranosyl-(1→2)][β-D-xylopyranosyl-(1→3)]-β-D-fucopyranoside
  • Ophiopogonin D'

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

Similar compounds

Gracillin19083-00-263 % similar Ruscogenin472-11-762 % similar (+)-Dioscin19057-60-461 % similar Prosapogenin A19057-67-160 % similar Zingiberensis saponin I91653-50-858 % similar Methylprotodioscin54522-52-057 % similar Diosgenin512-04-955 % similar Yamogenin512-06-155 % similar

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

Same formula

Ophiopogonin D'65604-80-0 Polyphyllin D76296-72-5 Liriope muscari baily saponins C87480-46-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook