chempirical

Pseudoprotodioscin

C51H82O21CAS 102115-79-71031.20 g/mol

Open in Covalent MOL file
OOOHHOHOOHOOOHOOOOHOHOHOHOOOHHOHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C51H82O21
Molar mass
1031.20 g/mol
Exact mass
1030.5349 Da
logP
-1.03Crippen estimate
Polar surface area
325.8 Ų
H-bond donors / acceptors
12 / 21
Rotatable bonds
14
Stereocentres
R, R, R, S, S, R, S, S, S, S, R, R, S, S, S, R, R, R, S, R, S, S, R, R, R, R, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
102115-79-7
SMILES
CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[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]12
InChIKey
MDCUMTGKKLOMCW-XNVNDPJESA-N
InChI
InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/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)-26-(β-D-glucopyranosyloxy)furosta-5,20(22)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-
  • (3β,25R)-26-(β-D-Glucopyranosyloxy)furosta-5,20(22)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
  • Oligofurostanoside A

Work with Pseudoprotodioscin

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

Protodioscin55056-80-971 % similar Methylprotodioscin54522-52-070 % similar (+)-Dioscin19057-60-465 % similar Prosapogenin A19057-67-165 % similar Gracillin19083-00-263 % similar Polyphyllin D76296-72-563 % similar Ophiopogonin D'65604-80-062 % similar Solamargine20311-51-761 % similar

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

Same formula

Paris vii68124-04-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook