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13018-67-2 | Oxytocin, 2-(4-fluoro-L-phenylalanine)- (9CI)
CAS No: 13018-67-2 Catalog No: AG000U3F MDL No:
Product Description
Catalog Number:
AG000U3F
Chemical Name:
Oxytocin, 2-(4-fluoro-L-phenylalanine)- (9CI)
CAS Number:
13018-67-2
Molecular Formula:
C43H65FN12O11S2
Molecular Weight:
1009.1784
IUPAC Name:
(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)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/C43H65FN12O11S2/c1-5-22(4)35-42(66)50-26(12-13-32(46)57)38(62)52-29(17-33(47)58)39(63)54-30(20-69-68-19-25(45)36(60)51-28(40(64)55-35)16-23-8-10-24(44)11-9-23)43(67)56-14-6-7-31(56)41(65)53-27(15-21(2)3)37(61)49-18-34(48)59/h8-11,21-22,25-31,35H,5-7,12-20,45H2,1-4H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,66)(H,51,60)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1
InChI Key:
DSHGMHGNKYMDIK-OMTOYRQASA-N
SMILES:
CC[C@@H](C1NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)C
Properties
Complexity:
1880
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
1008.432g/mol
Formal Charge:
0
Heavy Atom Count:
69
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
1009.184g/mol
Monoisotopic Mass:
1008.432g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
430A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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