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UM-2

CAT: 0572-TRC-U450590-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-U450590-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
349484-08-8
Synonyms
UM-2
Hazard Statement
No Data Available
Smiles
O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=C(F)C(=C6C5=C(C4C3)C(N)CC6O)C
Molecular Formula
C24H22FN3O5
Molecular Weight
451.45
InChI
InChI=1S/C24H22FN3O5/c1-3-24(32)12-4-16-21-10(7-28(16)22(30)11(12)8-33-23(24)31)19-14(26)6-17(29)18-9(2)13(25)5-15(27-21)20(18)19/h4-5,14,17,29,32H,3,6-8,26H2,1-2H3
Additionnal Information
IUPAC name: 23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaene-5,9-dione

Chemical Information

23-Amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CAS Number349484-08-8
PubChem CID85276558
IUPAC Name23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
Molecular FormulaC24H22FN3O5
Molecular Weight451.4
XLogP-0.7
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity983
SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CC(C6=C5C(=CC(=C6C)F)N=C4C3=C2)O)N)O
InChI
InChI=1S/C24H22FN3O5/c1-3-24(32)12-4-16-21-10(7-28(16)22(30)11(12)8-33-23(24)31)19-14(26)6-17(29)18-9(2)13(25)5-15(27-21)20(18)19/h4-5,14,17,29,32H,3,6-8,26H2,1-2H3
InChIKey
HYQWAOBFFAVLKH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 23-Amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CAS: 349484-08-8
CID: 85276558
Formula: C24H22FN3O5
MW: 451.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.4
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass451.15434897
Monoisotopic Mass451.15434897
Topological Polar Surface Area126 Ų
Heavy Atom Count33
Formal Charge0
Complexity983
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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