chempirical

Paris vii

C51H82O21CAS 68124-04-91031.20 g/mol

Open in Covalent MOL file
OOOOHOOOOOHOHOOHOHOHOHOOOHOHOHHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C51H82O21
Molar mass
1031.20 g/mol
Exact mass
1030.5349 Da
Melting point
243–245 °C (decomposes)
logP
-0.79Crippen estimate
Polar surface area
314.8 Ų
H-bond donors / acceptors
11 / 21
Rotatable bonds
9
Stereocentres
R, R, S, S, R, S, R, R, S, S, S, R, S, S, R, R, R, S, R, S, R, S, S, R, R, R, R, S, S, S, Sin SMILES atom order

Identifiers

CAS number
68124-04-9
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]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[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@@]1(O)[C@@H]2C
InChIKey
FBFJAXUYHGSVFN-IYUYFXHASA-N
InChI
InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27-,28+,29+,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

15 names · show all
  • β-D-Glucopyranoside, (3β,25R)-17-hydroxyspirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-6-deoxy-α-L-mannopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→4)]-
  • 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)-17-Hydroxyspirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-6-deoxy-α-L-mannopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
  • Pennogenin 3-O-rhamnosylchacotrioside
  • Pennogenin 3-O-α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside
  • Dioscinin
  • Saponin tg
  • Pennogenin 3-O-α-L-rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)]-β-D-glucopyranoside
  • Chonglouoside VII
  • 17-Hydroxyparis II
  • Paris saponin VII
  • (25R)-17α-Hydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1→2)-O-[O-α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranoside
  • Pennogenin-3-O-α-L-rhamnopyranosyl-(1→4)-O-α-L-rhamnopyranosyl-(1→4)-O-[α-L-rhamnopyranosyl-(1→2)]-O-β-D-glucopyranoside
  • Pennogenin-3-O-α-L-rhamnopyranosyl(1→4)-α-L-rhamnopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucoside

Work with Paris vii

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

Polyphyllin vi55916-51-393 % similar (+)-Dioscin19057-60-469 % similar Prosapogenin A19057-67-167 % similar Gracillin19083-00-263 % similar Polyphyllin D76296-72-563 % similar Protodioscin55056-80-962 % similar Methylprotodioscin54522-52-061 % similar Ophiopogonin D'65604-80-059 % similar

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

Same formula

Pseudoprotodioscin102115-79-7

Elsewhere

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