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108147-17-7 | 5,12-Naphthacenedione,8-acetyl-10-[[4,6a,7,8,10,10a-hexahydro-2-(2-hydroxypropyl)-4,10-dimethylpyrano[3,4-d]-1,3,6-dioxazocin-8-yl]oxy]-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-(9CI)
CAS No: 108147-17-7 Catalog No: AG0083XM MDL No:
Product Description
Catalog Number:
AG0083XM
Chemical Name:
5,12-Naphthacenedione,8-acetyl-10-[[4,6a,7,8,10,10a-hexahydro-2-(2-hydroxypropyl)-4,10-dimethylpyrano[3,4-d]-1,3,6-dioxazocin-8-yl]oxy]-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-(9CI)
CAS Number:
108147-17-7
Molecular Formula:
C33H37NO12
Molecular Weight:
639.6464
IUPAC Name:
9-acetyl-4,6,9,11-tetrahydroxy-7-[[2-(2-hydroxypropyl)-4,10-dimethyl-4,6a,7,8,10,10a-hexahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
InChI:
InChI=1S/C33H37NO12/c1-13(35)8-22-43-14(2)12-34-19-9-23(44-15(3)32(19)46-22)45-21-11-33(42,16(4)36)10-18-25(21)31(41)27-26(29(18)39)28(38)17-6-5-7-20(37)24(17)30(27)40/h5-7,12-15,19,21-23,32,35,37,39,41-42H,8-11H2,1-4H3
InChI Key:
WFTIALXZVDZJDB-UHFFFAOYSA-N
SMILES:
CC(CC1OC(C)C=NC2C(O1)C(C)OC(C2)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C)O
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
639.232g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
639.654g/mol
Monoisotopic Mass:
639.232g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
9
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Barminomycin, a model for the development of new anthracyclines. | Anti-cancer agents in medicinal chemistry 20100101 |
| Barminomycin functions as a potent pre-activated analogue of Adriamycin. | Chemico-biological interactions 20011128 |
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