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Octreotide trifluoroacetate salt (Dimer, Parallel)

CAT: 0121-4080983.0500Size: 0.5 mgDry Ice: NoHazardous: No
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CAS Number
1926163-80-5
Specifications
H-7374.0500
Sequence
(H-D-Phe-Cys-Phe-D-Trp-Lys-Thr-Cys-L-threoninol) ₂ trifluoroacetate salt
Molecular Formula
C₉₈H₁₃₂N₂₀O₂₀S₄
Molecular Weight
2038.51
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Octreotide trifluoroacetate salt (Dimer, Parallel)
CAS Number1926163-80-5
PubChem CID145707862
IUPAC Name(4R,7S,10S,13R,16S,19R,24R,27S,30R,33S,36S,39R)-10,33-bis(4-aminobutyl)-19,24-bis[[(2R)-2-amino-3-phenylpropanoyl]amino]-16,27-dibenzyl-4-N,39-N-bis[(2R,3R)-1,3-dihydroxybutan-2-yl]-7,36-bis[(1R)-1-hydroxyethyl]-13,30-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decazacyclotetracontane-4,39-dicarboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC100H133F3N20O22S4
Molecular Weight2152.5
Topological Polar Surface Area803
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count33
Rotatable Bond Count34
Heavy Atom Count149
Formal Charge0
Complexity3820
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[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)NC(=O)[C@@H](CC6=CC=CC=C6)N)CC7=CC=CC=C7)CC8=CNC9=CC=CC=C98)CCCCN)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C98H132N20O20S4.C2HF3O2/c1-55(121)77(49-119)111-95(135)81-53-141-142-54-82(96(136)112-78(50-120)56(2)122)116-98(138)84(58(4)124)118-88(128)72(38-22-24-40-100)106-92(132)76(46-64-48-104-70-36-20-18-34-66(64)70)110-90(130)74(44-62-31-15-8-16-32-62)108-94(134)80(114-86(126)68(102)42-60-27-11-6-12-28-60)52-140-139-51-79(113-85(125)67(101)41-59-25-9-5-10-26-59)93(133)107-73(43-61-29-13-7-14-30-61)89(129)109-75(45-63-47-103-69-35-19-17-33-65(63)69)91(131)105-71(37-21-23-39-99)87(127)117-83(57(3)123)97(137)115-81;3-2(4,5)1(6)7/h5-20,25-36,47-48,55-58,67-68,71-84,103-104,119-124H,21-24,37-46,49-54,99-102H2,1-4H3,(H,105,131)(H,106,132)(H,107,133)(H,108,134)(H,109,129)(H,110,130)(H,111,135)(H,112,136)(H,113,125)(H,114,126)(H,115,137)(H,116,138)(H,117,127)(H,118,128);(H,6,7)/t55-,56-,57-,58-,67-,68-,71+,72+,73+,74+,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+;/m1./s1
InChIKey
LUSPXROKXWWHOM-GZFVIQAPSA-N
Chemical Structure
2D Structure
2D structure of Octreotide trifluoroacetate salt (Dimer, Parallel)
CAS: 1926163-80-5
CID: 145707862
Formula: C100H133F3N20O22S4
MW: 2152.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2152.5
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count33
Rotatable Bond Count34
Exact Mass2151.8771800
Monoisotopic Mass2150.8738251
Topological Polar Surface Area803 Ų
Heavy Atom Count149
Formal Charge0
Complexity3820
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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