chempirical

Tofogliflozin hydrate

C22H28O7CAS 1201913-82-7404.46 g/mol

Open in Covalent MOL file
OOHOOHOHOHH2O
AcetalAlcoholEther

Properties

Molecular formula
C22H28O7
Molar mass
404.46 g/mol
Exact mass
404.1835 Da
logP
0.17Crippen estimate
Polar surface area
130.9 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
1201913-82-7
SMILES
CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O
InChIKey
ZXOCGDDVNPDRIW-NHFZGCSJSA-N
InChI
InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1

Weigh it out

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

Names and synonyms

2 names
  • Spiro[isobenzofuran-1(3H),2′-[2H]pyran]-3′,4′,5′-triol, 6-[(4-ethylphenyl)methyl]-3′,4′,5′,6′-tetrahydro-6′-(hydroxymethyl)-, hydrate (1:1), (1S,3′R,4′S,5′S,6′R)-
  • Deberza

Work with Tofogliflozin hydrate

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

Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-543 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-232 % similar Dapagliflozin461432-26-830 % similar Stachyose tetrahydrate10094-58-330 % similar D-Raffinose pentahydrate17629-30-030 % similar Ertugliflozin1210344-57-230 % similar

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

Elsewhere

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