Atosiban

C₄₃H₆₇N₁₁O₁₂S₂CAS 90779-69-4994.19 g/mol

Open in Covalent MOL file

Alcohol Amide Disulfide Ether Lactam Primary amine

Properties

Molecular formula: C₄₃H₆₇N₁₁O₁₂S₂
Molar mass: 994.19 g/mol
Exact mass: 993.4412 Da
logP: -3.04Crippen estimate
Polar surface area: 365.7 Å²
H-bond donors / acceptors: 11 / 15
Rotatable bonds: 18
Stereocentres: S, S, S, S, R, R, S, S, Rin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

90779-69-4

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

InChIKey

VWXRQYYUEIYXCZ-OBIMUBPZSA-N

InChI

InChI=1S/C43H67N11O12S2/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/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)/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

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.

Atosiban acetate914453-95-5Salt

Similar compounds

Carbetocin37025-55-164 % similar Oxytocin50-56-660 % similar Vasotocin9034-50-860 % similar Desmopressin16679-58-656 % similar Ornipressin3397-23-755 % similar Felypressin56-59-754 % similar Lypressin50-57-753 % similar Linaclotide851199-59-252 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook