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(R) -BPO-27

CAT: 0127-BUP22671Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22671Size:1 mg
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CAS Number
1415390-47-4
MDL Number
MFCD30532675
Purity
≥98%
Smiles
Cn1c2c3[C@@H] (Oc4ccc (cc4-n3c (-c3ccccc3) c2c (=O) n (C) c1=O) C (O) =O) c1ccc (Br) o1

Chemical Information

(9R)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
CAS Number1415390-47-4
PubChem CID71108905
IUPAC Name(9R)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
Molecular FormulaC26H18BrN3O6
Molecular Weight548.3
XLogP3.8
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity914
SMILES
CN1C2=C3[C@@H](OC4=C(N3C(=C2C(=O)N(C1=O)C)C5=CC=CC=C5)C=C(C=C4)C(=O)O)C6=CC=C(O6)Br
InChI
InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1
InChIKey
GNHIGSRGYXEQEP-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of (9R)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
CAS: 1415390-47-4
CID: 71108905
Formula: C26H18BrN3O6
MW: 548.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.3
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass547.03790
Monoisotopic Mass547.03790
Topological Polar Surface Area105 Ų
Heavy Atom Count36
Formal Charge0
Complexity914
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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