chempirical

Trillin

C33H52O8CAS 14144-06-0576.77 g/mol

Open in Covalent MOL file
OOOOHOOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C33H52O8
Molar mass
576.77 g/mol
Exact mass
576.3662 Da
Melting point
275–280 °C (decomposes)
logP
3.54Crippen estimate
Polar surface area
117.8 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
3
Stereocentres
R, R, S, S, S, S, R, R, S, S, R, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
14144-06-0
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]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
WXMARHKAXWRNDM-GAMIEDRGSA-N
InChI
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1

Weigh it out

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

Names and synonyms

18 names · show all
  • β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl
  • Diosgenin β-D-glucopyranoside
  • 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 β-D-glucopyranoside
  • Diosgenin 3-O-β-D-glucopyranoside
  • Alliumoside A
  • Funkioside A
  • Polygonatoside A
  • Prosapogenin D′3
  • Diosgenin β-D-glucoside
  • Polyphyllin A
  • Melongoside B
  • Collettiside I
  • Diosgenin glucoside
  • Diosgenin 3-β-D-glucoside
  • Disogluside
  • Lilioglycoside A

Work with Trillin

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

Prosapogenin A19057-67-188 % similar Gracillin19083-00-287 % similar Polyphyllin D76296-72-587 % similar (+)-Dioscin19057-60-485 % similar Ophiopogonin D'65604-80-078 % similar Methylprotodioscin54522-52-076 % similar Protodioscin55056-80-970 % similar Diosgenin512-04-970 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook