chempirical

Prosapogenin A

C39H62O12CAS 19057-67-1722.91 g/mol

Open in Covalent MOL file
OOOOHOOHOHOOOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C39H62O12
Molar mass
722.91 g/mol
Exact mass
722.4241 Da
Melting point
212–214 °C
logP
2.39Crippen estimate
Polar surface area
176.8 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
5
Stereocentres
R, R, S, S, S, S, R, R, S, S, R, S, S, R, R, R, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
19057-67-1
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]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
HDXIQHTUNGFJIC-FOAHKCLGSA-N
InChI
InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1

Weigh it out

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

Names and synonyms

19 names · show all
  • β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-
  • Spirost-5-ene, 3β-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-, (25R)-
  • Spirostan, β-D-glucopyranoside deriv.
  • Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], β-D-glucopyranoside deriv.
  • (3β,25R)-Spirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
  • Glucopyranoside, (25R)-spirost-5-en-3β-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
  • Prosapogenin A of dioscin
  • Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside
  • Prosapogenin A, from dioscoreatokoro
  • Prosapogenin D′1
  • Ophiopogonin C'
  • Progenin III
  • Lilioglycoside D
  • Polyphyllin V
  • 25(R)-Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside
  • Paris V
  • 17-Deoxyparis VI
  • Saponin ta
  • Paris saponin V

Work with Prosapogenin A

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

Gracillin19083-00-294 % similar (+)-Dioscin19057-60-494 % similar Polyphyllin D76296-72-592 % similar Trillin14144-06-088 % similar Ophiopogonin D'65604-80-085 % similar Methylprotodioscin54522-52-084 % similar Protodioscin55056-80-980 % similar Solasonine19121-58-574 % similar

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

Elsewhere

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