beta-Isorhodomycinone
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Also Known As: beta-Isorhodomycinone|beta-Isorhodomycinone RDC|Cg 10|CG-10|(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione|5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,4,6,7,8,11-hexahydroxy-10-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexapyranosyl)oxy)-, (7R-(7-alpha,8-beta,10-beta))-|(1S,3R,4R)-3-Ethyl-3,4,5,7,10,12-hexahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxooxan-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside|(7R)-8-Ethyl-7,8,9,10-tetrahydro-1,4,6,7beta,8alpha,11-hexahydroxy-10alpha-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2beta-yl]-alpha-L-lyxo-hexopyranosyl]-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione|(7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(DIMETHYLAMINO)-5-{[(2S,4S,5S,6S)-4-HYDROXY-6-METHYL-5-{[(2R,6S)-6-METHYL-5-OXOOXAN-2-YL]OXY}OXAN-2-YL]OXY}-6-METHYLOXAN-2-YL]OXY}-8-ETHYL-1,4,6,7,8,11-HEXAHYDROXY-5,7,8,9,10,12-HEXAHYDROTETRACENE-5,12-DIONE|(7S,9R,10R)-7-((2R,4S,5S,6S)-4-(dimethylamino)-5-((2S,4S,5S,6S)-4-hydroxy-6-methyl-5-((2R,6S)-6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl)oxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
| Molecular Formula | C40H51NO16 |
|---|---|
| Molecular Weight | 801.3208 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 251.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 8 |
| Exact Mass | 801.3208 |
| Monoisotopic Mass | 801.3208 |
| Heavy Atoms | 57 |
| Complexity | 1480.0 |
Chemical Identifiers
| CAS Number | 80930-57-0 |
|---|---|
| SMILES | CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O |
| InChIKey | CHGJHKQZZYYATJ-MGUWIHFFSA-N |
Product Overview
beta-Isorhodomycinone (CAS 80930-57-0), with molecular formula C40H51NO16 and molecular weight 801.3208 g/mol. IUPAC: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.