chempirical

Tak875

C29H32O7SCAS 1000413-72-8524.63 g/mol

Open in Covalent MOL file
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Carboxylic acidEtherSulfone

Properties

Molecular formula
C29H32O7S
Molar mass
524.63 g/mol
Exact mass
524.1869 Da
logP
5.31Crippen estimate
Polar surface area
99.1 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
11
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1000413-72-8
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C
InChIKey
BZCALJIHZVNMGJ-HSZRJFAPSA-N
InChI
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Fasiglifam

Work with Tak875

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

2-(3,4-Dimethylphenoxy)acetic acid13335-73-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook