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AVX 13616 50mg

CAT: 0628-A20907-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20907-50Size:50 mg
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CAS Number
900814-48-4

Chemical Information

CID 75165259
CAS Number900814-48-4
PubChem CID75165259
IUPAC Name3-methylbutyl 2-[[2-[[6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate;dihydrochloride
Molecular FormulaC50H73Cl2N7O7
Molecular Weight955.1
Topological Polar Surface Area222
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count28
Heavy Atom Count66
Formal Charge0
Complexity1440
SMILES
CC(C)CCOC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)OCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)OCCC(C)C.Cl.Cl
InChI
InChI=1S/C50H71N7O7.2ClH/c1-32(2)24-28-62-42-22-20-35-14-7-9-16-37(35)45(42)46-38-17-10-8-15-36(38)21-23-43(46)64-31-44(58)55-39(18-11-12-26-51)47(59)56-40(19-13-27-54-50(52)53)48(60)57-41(30-34(5)6)49(61)63-29-25-33(3)4;;/h7-10,14-17,20-23,32-34,39-41H,11-13,18-19,24-31,51H2,1-6H3,(H,55,58)(H,56,59)(H,57,60)(H4,52,53,54);2*1H
InChIKey
SINJZCNZEBJUKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 75165259
CAS: 900814-48-4
CID: 75165259
Formula: C50H73Cl2N7O7
MW: 955.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight955.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count28
Exact Mass953.4948531
Monoisotopic Mass953.4948531
Topological Polar Surface Area222 Ų
Heavy Atom Count66
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes