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O-Desmethyl-Olodaterol

CAT: 0572-TRC-D279505-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D279505-75MGSize:75 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
869493-97-0
Synonyms
O-Desmethyl-Olodaterol
Hazard Statement
No Data Available
Smiles
CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2cc(O)cc3NC(=O)COc23
Molecular Formula
C20 H24 N2 O5
Molecular Weight
372.415
InChI
InChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-17(25)15-7-14(24)8-16-19(15)27-11-18(26)22-16/h3-8,17,21,23-25H,9-11H2,1-2H3,(H,22,26)/t17-/m0/s1
Additionnal Information
IUPAC name: 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
Shipping Conditions
Room Temperature

Chemical Information

2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-((1R)-1-hydroxy-2-((2-(4-hydroxyphenyl)-1,1-dimethylethyl)amino)ethyl)-
CAS Number869493-97-0
PubChem CID68462988
IUPAC Name6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
Molecular FormulaC20H24N2O5
Molecular Weight372.4
XLogP1.5
Topological Polar Surface Area111
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity507
SMILES
CC(C)(CC1=CC=C(C=C1)O)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O
InChI
InChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-17(25)15-7-14(24)8-16-19(15)27-11-18(26)22-16/h3-8,17,21,23-25H,9-11H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKey
OSJGFHCFUOVFPN-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of 2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-((1R)-1-hydroxy-2-((2-(4-hydroxyphenyl)-1,1-dimethylethyl)amino)ethyl)-
CAS: 869493-97-0
CID: 68462988
Formula: C20H24N2O5
MW: 372.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.4
XLogP31.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass372.16852187
Monoisotopic Mass372.16852187
Topological Polar Surface Area111 Ų
Heavy Atom Count27
Formal Charge0
Complexity507
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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