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Olodaterol Benzyl Ether

CAT: 0572-TRC-O262005-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O262005-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
869478-13-7
Synonyms
8-[(1R)-1-Hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3-(4H)-one;
Hazard Statement
No Data Available
Smiles
COC(C=C1)=CC=C1CC(C)(C)NC[C@@H](C2=C3C(NC(CO3)=O)=CC(OCC4=CC=CC=C4)=C2)O
Molecular Formula
C28H32N2O5
Molecular Weight
476.56
InChI
InChI=1S/C28H32N2O5/c1-28(2,15-19-9-11-21(33-3)12-10-19)29-16-25(31)23-13-22(34-17-20-7-5-4-6-8-20)14-24-27(23)35-18-26(32)30-24/h4-14,25,29,31H,15-18H2,1-3H3,(H,30,32)/t25-/m0/s1
Additionnal Information
IUPAC name: (R)-6-(benzyloxy)-8-(1-hydroxy-2-((1-(4-methoxyphenyl)-2-methylpropan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Olodaterol Benzyl Ether
CAS Number869478-13-7
PubChem CID66725301
IUPAC Name8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
Molecular FormulaC28H32N2O5
Molecular Weight476.6
XLogP3.6
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity660
SMILES
CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)OCC4=CC=CC=C4)NC(=O)CO3)O
InChI
InChI=1S/C28H32N2O5/c1-28(2,15-19-9-11-21(33-3)12-10-19)29-16-25(31)23-13-22(34-17-20-7-5-4-6-8-20)14-24-27(23)35-18-26(32)30-24/h4-14,25,29,31H,15-18H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKey
DKLVIQDZNAPVFJ-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of Olodaterol Benzyl Ether
CAS: 869478-13-7
CID: 66725301
Formula: C28H32N2O5
MW: 476.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.6
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass476.23112213
Monoisotopic Mass476.23112213
Topological Polar Surface Area89.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity660
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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