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396091-73-9

Name PASIREOTIDE
CAS 396091-73-9
Molecular Formula C58H66N10O9
MDL Number MFCD08067735
Molecular Weight 1047.23
MOL File 396091-73-9.mol

Chemical Properties

Boiling point  1351.4±65.0 °C(Predicted)
density  1.36±0.1 g/cm3(Predicted)
storage temp.  Store at -20°C
solubility  Soluble in DMSO
form  Powder
pka 11.86±0.46(Predicted)
Sequence cyclo[Tyr(Bzl)-Phe-Hyp(Bom)-Phg-D-Trp-Lys]
InChI InChI=1/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/s3
InChIKey VMZMNAABQBOLAK-PHODJXESNA-N
SMILES O=C1[C@@]([H])(NC([C@@H](NC([C@@H](NC(=O)[C@@]([H])(CC2=CNC3=CC=CC=C23)NC(=O)[C@H](C2C=CC=CC=2)NC(=O)[C@]2([H])C[C@@H](OC(=O)NCCN)CN12)CCCCN)=O)CC1C=CC(OCC2C=CC=CC=2)=CC=1)=O)CC1C=CC=CC=1 |&1:2,6,9,13,28,38,41,r|
CAS DataBase Reference 396091-73-9

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