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Octreotide EP Impurity E

CAT: 1299-RM-O401905-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O401905-01Size:10 mg
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CAS Number
1546983-27-0
Synonyms
(5R,8S,11S,14R,17S,20R) -14- ((1H-indol-3-yl) methyl) -20- ((R) -2-amino-3-phenylpropanamido) -11- (4-aminobutyl) -17-benzyl-N- ((2R,3R) -1,3-dihydroxybutan-2-yl) -8- ((R) -1-hydroxyethyl) -7,10,13,16,19-pentaoxo-1,2,3-trithia-6,9,12,15,18-pentaazacyclohenicosane-5-carboxamide
Molecular Formula
C49H66N10O10S3
Molecular Weight
1051.31
Target Alternative Name
Octreotide
Product Name Synonym
(5R,8S,11S,14R,17S,20R) -14- ((1H-indol-3-yl) methyl) -20- ((R) -2-amino-3-phenylpropanamido) -11- (4-aminobutyl) -17-benzyl-N- ((2R,3R) -1,3-dihydroxybutan-2-yl) -8- ((R) -1-hydroxyethyl) -7,10,13,16,19-pentaoxo-1,2,3-trithia-6,9,12,15,18-pentaazacyclohenicosane-5-carb

Chemical Information

Octreotide Impurity 37
CAS Number1546983-27-0
PubChem CID176480300
IUPAC Name(5R,8S,11S,14R,17S,20R)-11-(4-aminobutyl)-20-[[(2R)-2-amino-3-phenylpropanoyl]amino]-17-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-8-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,2,3-trithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxamide
Molecular FormulaC49H66N10O10S3
Molecular Weight1051.3
XLogP1.4
Topological Polar Surface Area408
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count17
Heavy Atom Count72
Formal Charge0
Complexity1770
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSSC[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/C49H66N10O10S3/c1-28(61)39(25-60)56-48(68)41-27-71-72-70-26-40(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
InChIKey
WNMISJOLPBDMKV-OULOTJBUSA-N
Chemical Structure
2D Structure
2D structure of Octreotide Impurity 37
CAS: 1546983-27-0
CID: 176480300
Formula: C49H66N10O10S3
MW: 1051.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1051.3
XLogP31.4
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count17
Exact Mass1050.41255186
Monoisotopic Mass1050.41255186
Topological Polar Surface Area408 Ų
Heavy Atom Count72
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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