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AP1867

CAT: 0926-VHA51423-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-VHA51423-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
195514-23-9
Smiles
CCC (C1=CC (=C (C (=C1) OC) OC) OC) C (=O) N2CCCCC2C (=O) OC (CCC3=CC (=C (C=C3) OC) OC) C4=CC (=CC=C4) OCC (=O) O
Molecular Formula
C38H47NO11
Molecular Weight
693.8 g/mol
Controlled
No

Chemical Information

2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
CAS Number195514-23-9
PubChem CID444590
IUPAC Name2-[3-[(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=C4)OCC(=O)O
InChI
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
InChIKey
XCCRAOPQCACRFC-OIFRRMEBSA-N
Chemical Structure
2D Structure
2D structure of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
CAS: 195514-23-9
CID: 444590
Formula: C38H47NO11
MW: 693.8
Interactive 3D Structure
Loading 3D structure...
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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