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5A2-SC8

CAT: 0127-BUP02748-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02748-04Size:50 mg
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CAS Number
1857341-90-2
Purity
=98%
Smiles
O=C(OCCOC(=O)C(C)CSCCCCCCCC)CCN(CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC

Chemical Information

Bis(2-((2-methyl-3-(octylthio)propanoyl)oxy)ethyl) 4,10,16-tris(3-(2-((2-methyl-3-(octylthio)propanoyl)oxy)ethoxy)-3-oxopropyl)-4,7,10,13,16-pentaazanonadecane-1,19-dioate
CAS Number1857341-90-2
PubChem CID129092701
IUPAC Name2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
Molecular FormulaC93H173N5O20S5
Molecular Weight1841.7
XLogP20.9
Topological Polar Surface Area423
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count30
Rotatable Bond Count102
Heavy Atom Count123
Formal Charge0
Complexity2340
SMILES
CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
InChI
InChI=1S/C93H173N5O20S5/c1-11-16-21-26-31-36-69-119-74-79(6)89(104)114-64-59-109-84(99)41-50-96(51-42-85(100)110-60-65-115-90(105)80(7)75-120-70-37-32-27-22-17-12-2)55-46-94-48-57-98(54-45-88(103)113-63-68-118-93(108)83(10)78-123-73-40-35-30-25-20-15-5)58-49-95-47-56-97(52-43-86(101)111-61-66-116-91(106)81(8)76-121-71-38-33-28-23-18-13-3)53-44-87(102)112-62-67-117-92(107)82(9)77-122-72-39-34-29-24-19-14-4/h79-83,94-95H,11-78H2,1-10H3
InChIKey
BYWPQQOQVPVCTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bis(2-((2-methyl-3-(octylthio)propanoyl)oxy)ethyl) 4,10,16-tris(3-(2-((2-methyl-3-(octylthio)propanoyl)oxy)ethoxy)-3-oxopropyl)-4,7,10,13,16-pentaazanonadecane-1,19-dioate
CAS: 1857341-90-2
CID: 129092701
Formula: C93H173N5O20S5
MW: 1841.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1841.7
XLogP320.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count30
Rotatable Bond Count102
Exact Mass1840.12774879
Monoisotopic Mass1840.12774879
Topological Polar Surface Area423 Ų
Heavy Atom Count123
Formal Charge0
Complexity2340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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