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130772-41-7 | somatostatin, azidonitrobenzoyl-Lys(9)-iodo-Tyr(11)-
CAS No: 130772-41-7 Catalog No: AG00A7PE MDL No:
Product Description
Catalog Number:
AG00A7PE
Chemical Name:
somatostatin, azidonitrobenzoyl-Lys(9)-iodo-Tyr(11)-
CAS Number:
130772-41-7
IUPAC Name:
(4R,7S,13S,19S,22S,25S,28S,31S,34S,37R)-34-(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-19-[4-[(5-azido-2-nitrobenzoyl)amino]butyl]-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
InChI:
InChI=1S/C83H106N22O23S2/c1-43(85)70(112)90-39-67(111)91-63-41-129-130-42-64(83(125)126)100-79(121)62(40-106)99-82(124)69(45(3)108)102-78(120)59(34-48-24-27-51(109)28-25-48)98-81(123)68(44(2)107)101-73(115)56(23-13-15-31-88-71(113)53-36-50(103-104-87)26-29-65(53)105(127)128)92-76(118)60(35-49-38-89-54-21-11-10-20-52(49)54)96-75(117)58(33-47-18-8-5-9-19-47)94-74(116)57(32-46-16-6-4-7-17-46)95-77(119)61(37-66(86)110)97-72(114)55(93-80(63)122)22-12-14-30-84/h4-11,16-21,24-29,36,38,43-45,55-64,68-69,89,106-109H,12-15,22-23,30-35,37,39-42,84-85H2,1-3H3,(H2,86,110)(H,88,113)(H,90,112)(H,91,111)(H,92,118)(H,93,122)(H,94,116)(H,95,119)(H,96,117)(H,97,114)(H,98,123)(H,99,124)(H,100,121)(H,101,115)(H,102,120)(H,125,126)/t43-,44+,45+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,68?,69?/m0/s1
InChI Key:
BCIXQLQPMIXMPL-YPSIBLKKSA-N
Properties
Complexity:
3890
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
13
Defined Bond Stereocenter Count:
0
Exact Mass:
1842.724g/mol
Formal Charge:
0
Heavy Atom Count:
130
Hydrogen Bond Acceptor Count:
29
Hydrogen Bond Donor Count:
23
Isotope Atom Count:
0
Molecular Weight:
1844.012g/mol
Monoisotopic Mass:
1842.724g/mol
Rotatable Bond Count:
29
Topological Polar Surface Area:
747A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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