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113831-00-8 | 1H,6H-Furo[4',3',2':8,9]phenanthro[2,3-g][1,4]benzothiazine-6,8,13(9H,14bH)-trione, 2,3,10,11-tetrahydro-14b-methyl-, 12,12-dioxide, (+)-
CAS No: 113831-00-8 Catalog No: AG0009UJ MDL No:
Product Description
Catalog Number:
AG0009UJ
Chemical Name:
1H,6H-Furo[4',3',2':8,9]phenanthro[2,3-g][1,4]benzothiazine-6,8,13(9H,14bH)-trione, 2,3,10,11-tetrahydro-14b-methyl-, 12,12-dioxide, (+)-
CAS Number:
113831-00-8
Molecular Formula:
C22H17NO6S
Molecular Weight:
423.4385
IUPAC Name:
1-methyl-7,7-dioxo-18-oxa-7λ6-thia-10-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-2(15),3,6(11),13,17(24),19-hexaene-5,12,16-trione
InChI:
InChI=1S/C22H17NO6S/c1-22-4-2-3-10-9-29-20(15(10)22)18(25)13-7-11-12(8-14(13)22)19(26)21-16(17(11)24)23-5-6-30(21,27)28/h7-9,23H,2-6H2,1H3
InChI Key:
KJMXEMKLXNMFIG-UHFFFAOYSA-N
SMILES:
O=C1c2cc3C(=O)c4occ5c4C(c3cc2C(=O)C2=C1NCCS2(=O)=O)(C)CCC5
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.078g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
423.439g/mol
Monoisotopic Mass:
423.078g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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