Octreotide

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 490
Total Number of Articles : 1595
PubChem 448601
Molecular Formula

C49H66N10O10S2

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O

InChI

InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1

synonyms
  • Octreotide
  • Octreotide acetate
  • 83150-76-9
Click to show/hide the synonyms
Properties
Property Value
MW 1019.2 g/mol
HBD 13
HBA 14
Rotatable Bond Count 17
Exact Mass 1018.44048069 g/mol
Monoisotopic Mass 1018.44048069 g/mol
Heavy Atom Count 71
Isotope Atom Count 0
Atom Stereo Count 10
Covalent Unit Count 1
Complexity 1740
xlogp 1
Topological Polar Surface Area 383