Analyte Name

Bremelanotide Acetate Hydrate

Molecular Formula

C52H74N14O13

Molecular Weight

1103.23

SMILES

O=C([C@@H](CC1=CC=CC=C1)NC([C@@H](CC2=CN=CN2)NC([C@@H](NC([C@H](C[C]CC)NC(C)=O)=O)CC(NCCCC[C@@H](C(O)=O)NC3=O)=O)=O)=O)N[C@H](CCCNC(N)=N)C(N[C@@H]3CC4=CNC5=C4C=CC=C5)=O.OC(C)=O.O

InChI

InChI=1S/C50H68N14O10.C2H4O2.H2O/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);1H2/t35-,36+,37-,38+,39+,40+,41-;;/m0../s1

IUPAC

(3R,6R,9R,12R,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;hydrate

Alternate CAS Number

Anhydrous free base: 189691-06-3; Anhydrous: 1607799-13-2

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat

API Family

Bremelanotide Acetate

Purity

>95% (HPLC)