InChI=1S/C50H68N14O10/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/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)/t35-,36-,37-,38+,39-,40-,41-/m0/s1

【InChIKey】

InChIKey=FFHBJDQSGDNCIV-MFVUMRCOSA-N

【SMILES】

CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc2c[nH]cn2)Cc3ccccc3)CCCNC(=N)N)Cc4c[nH]c5c4cccc5)C(=O)O)NC(=O)C

【MOL File】

BREMELANOTIDE.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:14

H bond acceptor:24

XLogP3:-6.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

4CML File

BREMELANOTIDE.cml

Quick Release

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189691-06-3 BREMELANOTIDE

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】