Catalog Number:

AG001NLE

Chemical Name:

8-32-Calcitonin (salmon reduced)

CAS Number:

155069-90-2

IUPAC Name:

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

InChI:

InChI=1S/C119H198N36O37/c1-56(2)42-74(146-113(187)92(125)60(9)10)98(172)131-50-88(166)135-68(22-15-17-37-120)100(174)142-77(45-59(7)8)108(182)149-82(54-157)111(185)140-71(31-34-85(122)163)102(176)138-73(33-36-91(169)170)103(177)144-76(44-58(5)6)107(181)145-78(47-66-49-129-55-134-66)109(183)137-69(23-16-18-38-121)101(175)143-75(43-57(3)4)106(180)139-72(32-35-86(123)164)105(179)153-95(63(13)160)116(190)148-80(46-65-27-29-67(162)30-28-65)117(191)155-41-21-26-84(155)112(186)141-70(24-19-39-130-119(127)128)104(178)152-94(62(12)159)115(189)147-79(48-87(124)165)110(184)151-93(61(11)158)114(188)133-51-89(167)136-81(53-156)99(173)132-52-90(168)150-96(64(14)161)118(192)154-40-20-25-83(154)97(126)171/h27-30,49,55-64,68-84,92-96,156-162H,15-26,31-48,50-54,120-121,125H2,1-14H3,(H2,122,163)(H2,123,164)(H2,124,165)(H2,126,171)(H,129,134)(H,131,172)(H,132,173)(H,133,188)(H,135,166)(H,136,167)(H,137,183)(H,138,176)(H,139,180)(H,140,185)(H,141,186)(H,142,174)(H,143,175)(H,144,177)(H,145,181)(H,146,187)(H,147,189)(H,148,190)(H,149,182)(H,150,168)(H,151,184)(H,152,178)(H,153,179)(H,169,170)(H4,127,128,130)/t61-,62-,63-,64-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,92+,93+,94+,95+,96+/m1/s1

InChI Key:

CUQBOYYGZCRRKW-LPJWDPCBSA-N

Complexity:

6110  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

26  

Defined Bond Stereocenter Count:

0

Exact Mass:

2724.475g/mol

Formal Charge:

0

Heavy Atom Count:

192  

Hydrogen Bond Acceptor Count:

42  

Hydrogen Bond Donor Count:

41  

Isotope Atom Count:

0

Molecular Weight:

2725.108g/mol

Monoisotopic Mass:

2723.472g/mol

Rotatable Bond Count:

90  

Topological Polar Surface Area:

1200A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-13.3