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PtttadP

CAT: 0127-OR1058984-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1058984-01Size:100 mg
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CAS Number
1196864-51-3
Purity
97%
Smiles
O=C(O)C(N(C(C1=CC=C(C2=CC=C3C(N(C(CCCCCC)CCCCCC)C(C4=CC=C5C2=C43)=O)=O)C6=C5C=CC7=C16)=O)C7=O)CC8=CC=CC=C8

Chemical Information

PtttadP
CAS Number1196864-51-3
PubChem CID101578376
IUPAC Name3-phenyl-2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)propanoic acid
Molecular FormulaC46H44N2O6
Molecular Weight720.8
XLogP11.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count54
Formal Charge0
Complexity1340
SMILES
CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC8=CC=CC=C8)C(=O)O)C1=O
InChI
InChI=1S/C46H44N2O6/c1-3-5-7-12-16-28(17-13-8-6-4-2)47-42(49)33-22-18-29-31-20-24-35-41-36(25-21-32(39(31)41)30-19-23-34(43(47)50)40(33)38(29)30)45(52)48(44(35)51)37(46(53)54)26-27-14-10-9-11-15-27/h9-11,14-15,18-25,28,37H,3-8,12-13,16-17,26H2,1-2H3,(H,53,54)
InChIKey
BBKHHDROLQEEMN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PtttadP
CAS: 1196864-51-3
CID: 101578376
Formula: C46H44N2O6
MW: 720.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.8
XLogP311.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass720.31993713
Monoisotopic Mass720.31993713
Topological Polar Surface Area112 Ų
Heavy Atom Count54
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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