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1-amino-N-(3-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)-3,6,9,12,15,18-hexaoxahenicosan-21-amide

1-amino-N-(3-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)-3,6,9,12,15,18-hexaoxahenicosan-21-amide

Formula: C33H45N3O8

SMILES: NCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1CC2=CC=CC=C2C#CC2=CC=CC=C12

IUPAC: 1-amino-N-(3-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-3-oxopropyl)-3,6,9,12,15,18-hexaoxahenicosan-21-amide

InChI: InChI=1S/C33H45N3O8/c34-13-16-40-18-20-42-22-24-44-26-25-43-23-21-41-19-17-39-15-12-32(37)35-14-11-33(38)36-27-30-7-2-1-5-28(30)9-10-29-6-3-4-8-31(29)36/h1-8H,11-27,34H2,(H,35,37)

Composition: C (64.79%), H (7.41%), N (6.87%), O (20.92%)

Molar Mass: 611.736

Atom Count: 89

Heavy Atom Count: 44

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 611.320665421
Formal Charge 0
FSP3 0.52
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 9
Hydrogen Bond Donor Count 2
InChIKey YBLVJJDRBIDYBV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 162.25
Topological Polar Surface Area 130.81
Polarizability 64.86
Ring Count 3
Rotatable Bond Count 23

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Purity LeadTime Formula PacketSize UnitPrice
95% <2 Days C33H45N3O8 $330.75-$1,261.58$330.75$529.20$841.05$1,261.58
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