Oxytocin

C₄₃H₆₆N₁₂O₁₂S₂CAS 50-56-61007.19 g/mol

Open in Covalent MOL file

Amide Disulfide Lactam Phenol Primary amine

Properties

Molecular formula: C₄₃H₆₆N₁₂O₁₂S₂
Molar mass: 1007.19 g/mol
Exact mass: 1006.4365 Da
Melting point: 192–194 °C
Water solubility: soluble
logP: -3.61Crippen estimate
Polar surface area: 399.5 Å²
H-bond donors / acceptors: 12 / 15
Rotatable bonds: 17
Stereocentres: S, S, S, S, R, R, S, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed10.2% of notifiers
H361 Suspected of damaging fertility or the unborn child14.3% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

50-56-6

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChIKey

XNOPRXBHLZRZKH-DSZYJQQASA-N

InChI

InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

Weigh it out

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

Work with Oxytocin

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

Vasotocin9034-50-885 % similar Ornipressin3397-23-771 % similar Carbetocin37025-55-171 % similar Lypressin50-57-771 % similar Argipressine113-79-169 % similar Felypressin56-59-764 % similar Atosiban90779-69-460 % similar Hirudin (54-65) (desulfated)113274-56-959 % similar

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

Elsewhere

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