Atosiban acetate

C₄₅H₇₁N₁₁O₁₄S₂CAS 914453-95-51054.25 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Disulfide Ether Lactam Primary amine

Properties

Molecular formula: C₄₅H₇₁N₁₁O₁₄S₂
Molar mass: 1054.25 g/mol
Exact mass: 1053.4623 Da
logP: -2.95Crippen estimate
Polar surface area: 403.0 Å²
H-bond donors / acceptors: 12 / 16
Rotatable bonds: 18
Stereocentres: S, S, S, S, R, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

914453-95-5

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O.CC(=O)O

InChIKey

SVDWBHHCPXTODI-QIWYXCRTSA-N

InChI

InChI=1S/C43H67N11O12S2.C2H4O2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2;1-2(3)4/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63);1H3,(H,3,4)/t23-,24+,27-,28+,29-,30-,31-,35-,36-;/m0./s1

Weigh it out

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

Work with Atosiban acetate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Atosiban90779-69-4Free base Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt Calcium acetate62-54-4Salt Mercury(II) acetate1600-27-7Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt

Similar compounds

Carbetocin37025-55-161 % similar Oxytocin50-56-657 % similar Vasotocin9034-50-857 % similar Desmopressin16679-58-654 % similar Ornipressin3397-23-752 % similar Felypressin56-59-751 % similar Lypressin50-57-750 % similar Linaclotide851199-59-250 % similar

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

Elsewhere

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