Catalog Number:

AG00GJLL

Chemical Name:

somatostatin 28, Leu(8)-Trp(22)-iodo-Tyr(25)-

CAS Number:

81381-96-6

IUPAC Name:

(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-37-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-(125I)iodanylphenyl)methyl]-7-(hydroxymethyl)-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/C138H208IN41O40S2/c1-67(2)51-88(166-112(195)70(5)157-130(213)100-38-26-50-180(100)135(218)95(59-105(146)189)173-127(210)96(63-182)174-125(208)93(57-103(144)187)167-111(194)69(4)155-113(196)80(143)62-181)120(203)158-71(6)134(217)179-49-25-39-101(179)131(214)165-86(37-24-48-152-138(149)150)116(199)164-87(41-43-107(191)192)118(201)161-85(36-23-47-151-137(147)148)115(198)160-82(33-17-20-44-140)114(197)156-68(3)110(193)154-61-106(190)159-98-65-221-222-66-99(136(219)220)176-128(211)97(64-183)175-133(216)109(73(8)185)178-126(209)91(55-76-40-42-102(186)79(139)52-76)172-132(215)108(72(7)184)177-119(202)84(35-19-22-46-142)162-123(206)92(56-77-60-153-81-32-16-15-31-78(77)81)170-122(205)90(54-75-29-13-10-14-30-75)168-121(204)89(53-74-27-11-9-12-28-74)169-124(207)94(58-104(145)188)171-117(200)83(163-129(98)212)34-18-21-45-141/h9-16,27-32,40,42,52,60,67-73,80,82-101,108-109,153,181-186H,17-26,33-39,41,43-51,53-59,61-66,140-143H2,1-8H3,(H2,144,187)(H2,145,188)(H2,146,189)(H,154,193)(H,155,196)(H,156,197)(H,157,213)(H,158,203)(H,159,190)(H,160,198)(H,161,201)(H,162,206)(H,163,212)(H,164,199)(H,165,214)(H,166,195)(H,167,194)(H,168,204)(H,169,207)(H,170,205)(H,171,200)(H,172,215)(H,173,210)(H,174,208)(H,175,216)(H,176,211)(H,177,202)(H,178,209)(H,191,192)(H,219,220)(H4,147,148,151)(H4,149,150,152)/t68-,69-,70-,71-,72+,73+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-/m0/s1/i139-2

InChI Key:

DNWOICFXGDPWDH-UDNLFYBJSA-N

Complexity:

7320  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

29  

Defined Bond Stereocenter Count:

0

Exact Mass:

3269.402g/mol

Formal Charge:

0

Heavy Atom Count:

222  

Hydrogen Bond Acceptor Count:

48  

Hydrogen Bond Donor Count:

47  

Isotope Atom Count:

1  

Molecular Weight:

3270.454g/mol

Monoisotopic Mass:

3268.399g/mol

Rotatable Bond Count:

77  

Topological Polar Surface Area:

1390A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-14.2