Carbetocin

C₄₅H₆₉N₁₁O₁₂SCAS 37025-55-1988.17 g/mol

Open in Covalent MOL file

Amide Ether Lactam Sulfide

Properties

Molecular formula: C₄₅H₆₉N₁₁O₁₂S
Molar mass: 988.17 g/mol
Exact mass: 987.4848 Da
logP: -2.50Crippen estimate
Polar surface area: 362.5 Å²
H-bond donors / acceptors: 10 / 13
Rotatable bonds: 18
Stereocentres: S, S, S, S, R, S, S, Sin SMILES atom order

Hazards

Danger

H312+H332 Harmful in contact with skin or if inhaled100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
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, P261, P271, P272, P280, P302+P352, P304+P340, P317, P318, P321, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

37025-55-1

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)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

NSTRIRCPWQHTIA-DTRKZRJBSA-N

InChI

InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

Weigh it out

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

Work with Carbetocin

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

Oxytocin50-56-671 % similar Atosiban90779-69-464 % similar Vasotocin9034-50-862 % similar Atosiban acetate914453-95-561 % similar Desmopressin16679-58-654 % similar Hirudin (54-65) (desulfated)113274-56-953 % similar Eledoisin69-25-051 % similar Bivalirudin128270-60-050 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook