64088-65-9
(PHE11)-NEUROTENSIN
1Identification
【Name】
(PHE11)-NEUROTENSIN
【CAS】
【MDL】
MFCD00133974
【English Synonyms】
【Formula】
C78 H121 N21 O19
【MolWeight】
1656.94
【Inchi】
InChI=1S/C78H121N21O19/c1-7-44(6)63(73(114)96-57(76(117)118)38-43(4)5)97-70(111)55(39-45-17-9-8-10-18-45)95-72(113)59-23-16-36-99(59)75(116)52(21-14-34-86-78(83)84)90-64(105)48(20-13-33-85-77(81)82)89-71(112)58-22-15-35-98(58)74(115)51(19-11-12-32-79)91-69(110)56(41-60(80)101)94-66(107)50(29-31-62(103)104)88-68(109)54(40-46-24-26-47(100)27-25-46)93-67(108)53(37-42(2)3)92-65(106)49-28-30-61(102)87-49/h8-10,17-18,24-27,42-44,48-59,63,100H,7,11-16,19-23,28-41,79H2,1-6H3,(H2,80,101)(H,87,102)(H,88,109)(H,89,112)(H,90,105)(H,91,110)(H,92,106)(H,93,108)(H,94,107)(H,95,113)(H,96,114)(H,97,111)(H,103,104)(H,117,118)(H4,81,82,85)(H4,83,84,86)/t44-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
【InChIKey】
InChIKey=MCMGOYUTSWWIKX-DFEMYWJSSA-N
【SMILES】
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:22
H bond acceptor:40
XLogP3:-11.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(PHE11)-NEUROTENSIN.cml