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Budesonide mixture with salmeterol

CAT: 0931-T25182-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25182-01Size:100 mg
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CAS Number
1535180-43-8
Target
Others
Related Pathways
Others
Bioactivity
Budesonide mixture with salmeterol is used as a β2 -agonist.
Smiles
C(CO)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(OC(CCC)O2)[H])([C@]4([C@]([C@@H](O)C3)([C@]5(C)C(CC4)=CC(=O)C=C5)[H])[H])[H].C(CNCCCCCCOCCCCC1=CC=CC=C1)(O)C2=CC(CO)=C(O)C=C2
Molecular Formula
C50H71NO10
Molecular Weight
846.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Budesonide mixture with salmeterol
CAS Number1535180-43-8
PubChem CID57327011
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
Molecular FormulaC50H71NO10
Molecular Weight846.1
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count20
Heavy Atom Count61
Formal Charge0
Complexity1260
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
InChI
InChI=1S/C25H37NO4.C25H34O6/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t;16-,17-,18-,20+,21?,22+,23-,24-,25+/m.0/s1
InChIKey
NWRNYCQXVYAAQZ-QILVFRNTSA-N
Chemical Structure
2D Structure
2D structure of Budesonide mixture with salmeterol
CAS: 1535180-43-8
CID: 57327011
Formula: C50H71NO10
MW: 846.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight846.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count20
Exact Mass845.50779746
Monoisotopic Mass845.50779746
Topological Polar Surface Area175 Ų
Heavy Atom Count61
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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