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73113-91-4 | [4-acetyloxy-6-[[3-(2-bromoacetyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-oxan-3-yl] acetate
CAS No: 73113-91-4 Catalog No: AG005CF9 MDL No:
Product Description
Catalog Number:
AG005CF9
Chemical Name:
[4-acetyloxy-6-[[3-(2-bromoacetyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-oxan-3-yl] acetate
CAS Number:
73113-91-4
Molecular Formula:
C31H31BrO13
Molecular Weight:
691.4740
IUPAC Name:
[3-acetyloxy-6-[[3-(2-bromoacetyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyloxan-4-yl] acetate
InChI:
InChI=1S/C31H31BrO13/c1-12-30(44-14(3)34)18(43-13(2)33)8-21(42-12)45-19-10-31(40,20(35)11-32)9-16-23(19)29(39)25-24(27(16)37)26(36)15-6-5-7-17(41-4)22(15)28(25)38/h5-7,12,18-19,21,30,37,39-40H,8-11H2,1-4H3
InChI Key:
SDZNZDBERVFMKV-UHFFFAOYSA-N
SMILES:
BrCC(=O)C1(O)CC(OC2OC(C)C(C(C2)OC(=O)C)OC(=O)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
NSC Number:
307989
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
690.095g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
691.48g/mol
Monoisotopic Mass:
690.095g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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