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    Technical details about Pasireotide Diaspartate, learn more about the structure, uses, toxicity, action, side effects and more

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    Pasireotide Diaspartate

    APIs // Active Pharmaceutical Ingredients

    DOSSIERs // Finished Dosage Forms

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    2D Structure
    1. Also known as: Dtxsid40231533, 820232-50-6
    Molecular Formula
    C66H80N12O17
    Molecular Weight
    1313.4  g/mol
    InChI Key
    NEEFMPSSNFRRNC-AZBBNKEOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-aminobutanedioic acid;[(3R,6R,9R,12S,18R,20S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
    2.1.2 InChI
    InChI=1S/C58H66N10O9.2C4H7NO4/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;2*5-2(4(8)9)1-3(6)7/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);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51?;2*2-/m000/s1
    2.1.3 InChI Key
    NEEFMPSSNFRRNC-AZBBNKEOSA-N
    2.1.4 Canonical SMILES
    C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O
    2.1.5 Isomeric SMILES
    C1[C@@H](CN2[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid40231533

    2. 820232-50-6

    2.3 Create Date
    2013-04-19
    3 Chemical and Physical Properties
    Molecular Weight 1313.4 g/mol
    Molecular Formula C66H80N12O17
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count24
    Exact Mass1312.57643913 g/mol
    Monoisotopic Mass1312.57643913 g/mol
    Topological Polar Surface Area482 Ų
    Heavy Atom Count95
    Formal Charge0
    Complexity2070
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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