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Icatibant Impurity 12

CAT: 1299-RM-I193312-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I193312-01Size:10 mg
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CAS Number
134526-62-8
Synonyms
(2R,3aR,7aR) -1- (((9H-fluoren-9-yl) methoxy) carbonyl) octahydro-1H-indole-2-carboxylic acid
Molecular Formula
C24H25NO4
Molecular Weight
391.47
Target Alternative Name
Icatibant

Chemical Information

rel-(2R,3aR,7aR)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)octahydro-1H-indole-2-carboxylic acid
CAS Number134526-62-8
PubChem CID7408355
IUPAC Name(2R,3aR,7aR)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Molecular FormulaC24H25NO4
Molecular Weight391.5
XLogP4.7
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity614
SMILES
C1CC[C@@H]2[C@H](C1)C[C@@H](N2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/t15-,21-,22-/m1/s1
InChIKey
JBZXLQHJZHITMW-UJUVCNOISA-N
Chemical Structure
2D Structure
2D structure of rel-(2R,3aR,7aR)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)octahydro-1H-indole-2-carboxylic acid
CAS: 134526-62-8
CID: 7408355
Formula: C24H25NO4
MW: 391.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass391.17835828
Monoisotopic Mass391.17835828
Topological Polar Surface Area66.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity614
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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