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30750-55-1 | Oxytocin, N-acetyl-2-(O-methyl-L-tyrosine)- (9CI)
CAS No: 30750-55-1 Catalog No: AG00315A MDL No:
Product Description
Catalog Number:
AG00315A
Chemical Name:
Oxytocin, N-acetyl-2-(O-methyl-L-tyrosine)- (9CI)
CAS Number:
30750-55-1
IUPAC Name:
(2S)-1-[(4R,7S,10S,16S,19R)-19-acetamido-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
InChI:
InChI=1S/C46H70N12O13S2/c1-7-24(4)38-45(69)52-28(14-15-35(47)60)40(64)54-31(19-36(48)61)41(65)56-33(46(70)58-16-8-9-34(58)44(68)55-29(17-23(2)3)39(63)50-20-37(49)62)22-73-72-21-32(51-25(5)59)43(67)53-30(42(66)57-38)18-26-10-12-27(71-6)13-11-26/h10-13,23-24,28-34,38H,7-9,14-22H2,1-6H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,59)(H,52,69)(H,53,67)(H,54,64)(H,55,68)(H,56,65)(H,57,66)/t24-,28-,29-,30-,31-,32-,33-,34-,38?/m0/s1
InChI Key:
DJUKMSKWRAHKNJ-KQOKFJBASA-N
EC Number:
250-326-4
Properties
Complexity:
2010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
1062.463g/mol
Formal Charge:
0
Heavy Atom Count:
73
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
1063.257g/mol
Monoisotopic Mass:
1062.463g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
442A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
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