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AG00ABN9

1607799-13-2 | (3S,6S,9R,12S,15S,23S)-12-((1H-Imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetic acid

Chemical structure of (3S,6S,9R,12S,15S,23S)-12-((1H-Imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetic acid, CAS 1607799-13-2
AG00ABN9
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CAS Number 1607799-13-2
Catalog Number AG00ABN9
Chemical Name (3S,6S,9R,12S,15S,23S)-12-((1H-Imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid acetic acid
IUPAC Name (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid;acetic acid
InChI InChI=1S/C50H68N14O10.C2H4O2/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32;1-2(3)4/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55);1H3,(H,3,4)/t35-,36-,37-,38+,39-,40-,41-;/m0./s1
InChI Key MAYUSRUHXFWITM-GBRHMYBBSA-N
MDL Number MFCD29472571
Molecular Formula C52H72N14O12
Molecular Weight 1085.2147
SMILES C(C)(O)=O.C(C=1C=2C(NC1)=CC=CC2)[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H](NC([C@H](CCCC)NC(C)=O)=O)CC(=O)NCCCC[C@@H](C(O)=O)NC3=O
Synonyms
Bremelanotide (Acetate), PT141 acetate, 1607799-13-2, HY-18678A, AKOS030526603, CS-4868, 691P063, Bremelanotide Acetate, 189691-06-3,

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    CERTIFICATE OF ANALYSIS
    Chemical Name: Batch Number:
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    Conclusion: The above product meets the specifications of Angene.
    Analyst:Chase
    Date:
    Reviewed by:Jessie
    Date:
    Angene International Limited