IUPAC Name
(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Synonyms
dGVTA; β-Mercapto-β,β-cyclopentamethylene-propionyl-Tyr(Me)-Ile-Thr-Asn-Cys-Pro-Orn-OH; OTA (dOVT); 2-O-methyltyrosyl-4-threonyl-8-ornithyl-9-desglycinamide-vasotocin; desGly(9)-d(CH2)5(Tyr(Me)(2)-Thr(4))OVT; (1-(β-Mercapto-β,β-cyclopentamethylenepropionic acid),2-O-methyltyrosine,4-threonine,8-ornithine)vasotocin; Methyl N-[(2-thioxocyclohexyl)acetyl]-L-tyrosyl-L-isoleucyl-L-threonyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-ornithinate; L-Ornithine, N-[2-(1-mercaptocyclohexyl)acetyl]-O-methyl-L-tyrosyl-L-isoleucyl-L-threonyl-L-asparaginyl-L-cysteinyl-L-prolyl-, cyclic (1→5)-disulfide; (d(CH2)51,Tyr(Me)2,Thr4,Orn8,des-Gly-NH29)-Vasotocin
Appearance
White Lyophilized Powder
Density
1.36±0.1 g/cm3 (Predicted)
Boiling Point
1391.0±65.0°C at 760 mmHg
Sequence
XYITNCP-Orn (Disulfide bridge: mercaptopropanoic acid-1 to Cys6)
Solubility
Soluble in Acetic Acid
InChI
InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(61)53-37(26(3)55)42(62)50-31(22-34(47)56)38(58)51-32(43(63)54-20-10-12-33(54)40(60)49-29(44(64)65)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(57)48-30(39(59)52-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,55H,5-12,17-24,46H2,1-4H3,(H2,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,58)(H,52,59)(H,53,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChI Key
HAEPTDJWQAMIKL-COYKKQFMSA-N
Canonical SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)C(=O)N4CCCC4C(=O)NC(CCCN)C(=O)O)CC(=O)N)C(C)O
