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Argiopinin 3

CAT: 0926-SEA30699Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-SEA30699Size:1 mg
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CAS Number
117306-99-7
Smiles
CC1=C (N (C2=C1C (=NC=N2) Cl) C3=CC (=CC=C3) Cl) C
Molecular Formula
C31H53N11O5
Molecular Weight
659.8 g/mol
Controlled
No

Chemical Information

Argiopinin III
CAS Number117306-99-7
PubChem CID189488
IUPAC NameN-[5-[3-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
Molecular FormulaC31H53N11O5
Molecular Weight659.8
XLogP-2.3
Topological Polar Surface Area281
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count9
Rotatable Bond Count25
Heavy Atom Count47
Formal Charge0
Complexity982
SMILES
C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCN=C(N)N)N
InChI
InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)
InChIKey
ONYMEUPDKAAGRV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Argiopinin III
CAS: 117306-99-7
CID: 189488
Formula: C31H53N11O5
MW: 659.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight659.8
XLogP3-2.3
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count9
Rotatable Bond Count25
Exact Mass659.42311383
Monoisotopic Mass659.42311383
Topological Polar Surface Area281 Ų
Heavy Atom Count47
Formal Charge0
Complexity982
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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