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AP1867-2- (carboxymethoxy) 2mg

CAT: 0628-A19188-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A19188-2Size:2 mg
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CAS Number
2230613-03-1

Chemical Information

2-{2-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
CAS Number2230613-03-1
PubChem CID133080821
IUPAC Name2-[2-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
Molecular FormulaC38H47NO11
Molecular Weight693.8
XLogP6.3
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1050
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4OCC(=O)O
InChI
InChI=1S/C38H47NO11/c1-7-26(25-21-33(46-4)36(48-6)34(22-25)47-5)37(42)39-19-11-10-13-28(39)38(43)50-30(27-12-8-9-14-29(27)49-23-35(40)41)17-15-24-16-18-31(44-2)32(20-24)45-3/h8-9,12,14,16,18,20-22,26,28,30H,7,10-11,13,15,17,19,23H2,1-6H3,(H,40,41)/t26-,28-,30+/m0/s1
InChIKey
UYXSZUBFOQLRNQ-BTIIJPOSSA-N
Chemical Structure
2D Structure
2D structure of 2-{2-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
CAS: 2230613-03-1
CID: 133080821
Formula: C38H47NO11
MW: 693.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.8
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Exact Mass693.31491132
Monoisotopic Mass693.31491132
Topological Polar Surface Area139 Ų
Heavy Atom Count50
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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