Mensacarcin
(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one
Also Known As: Mensacarcin|NCI60_040920|J2.184.586H|(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one|(1R,2S,3S,4S,4AS,9aS,10S)-1,2,3,4-tetrahydro-1,3,4-trihydroxy-5,10-dimethoxy-2-methyl-3-[[(2R,3S)-3-methyl-2-oxiranyl]carbonyl]-4a,9a-epoxyanthracen-9(10)-one|(1r,2s,3s,4s,4as,9as,10s)-1,3,4-trihydroxy-5,10-dimethoxy-2-methyl-3-{[(2r,3s)-3-methyloxiran-2-yl]carbonyl}-1,2,3,4-tetrahydro-4a,9a-epoxyanthracen-9(10h)-one|(1S)-4aalpha,9aalpha-Epoxy-1,2,3,4,4a,9a-hexahydro-1beta,2beta,4beta-trihydroxy-2-[[(2R,3S)-3-methyloxiranyl]carbonyl]-8,9alpha-dimethoxy-3beta-methylanthracene-10(9H)-one|(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-((2R,3S)-3-methyloxirane-2-carbonyl)-15-oxatetracyclo(8.4.1.01,10.03,8)pentadeca-3(8),4,6-trien-2-one|(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.0(1),(1)?.0(3),?]pentadeca-3(8),4,6-trien-2-one|(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.0,.0,pentadeca-3,5,7-trien-2-one|(1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one|mensacarcin;(1r,2s,3s,4s,4as,9as,10s)-1,2,3,4-tetrahydro-1,3,4-trihydroxy-5,10-dimethoxy-2-methyl-3-(((2r,3s)-3-methyloxiranyl)carbonyl)-4a,9a-epoxyanthracen-9(10)-one
| Molecular Formula | C21H24O9 |
|---|---|
| Molecular Weight | 420.14203 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 138.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 420.14203 |
| Monoisotopic Mass | 420.14203 |
| Heavy Atoms | 30 |
| Complexity | 786.0 |
Chemical Identifiers
| CAS Number | 808750-39-2 |
|---|---|
| SMILES | C[C@H]1[C@H]([C@@]23C(=O)C4=C([C@@H]([C@@]2(O3)[C@H]([C@@]1(C(=O)[C@H]5[C@@H](O5)C)O)O)OC)C(=CC=C4)OC)O |
| InChIKey | WWNXYRCJJRRWAQ-ALCXHWRFSA-N |
Product Overview
Mensacarcin (CAS 808750-39-2), with molecular formula C21H24O9 and molecular weight 420.14203 g/mol. IUPAC: (1S,9S,10S,11S,12S,13S,14R)-11,12,14-trihydroxy-7,9-dimethoxy-13-methyl-12-[(2R,3S)-3-methyloxirane-2-carbonyl]-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-2-one.
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