Descarbomethoxyrudolfomycin
Basic information
- CAS
70135-19-2- Standard SMILES
CCC1(O)Cc2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5OC(C)C(=O)C=C5N)C(C)O4)C(C)O2)C1)C(=O)c1c(O)ccc(O)c1C3=O- InChIKey
XBDDKCCRZYCCRJ-UHFFFAOYSA-N- Molecular formula
- C40H50N2O14
- Average molar mass
- 782.8 g/mol
- Monoisotopic mass
- 782.32620427
Names & identifiers
- Preferred name
- Descarbomethoxyrudolfomycin
- IUPAC
- 7-[5-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
70135-19-2DescarbomethoxyrudolfomycinDTXSID809903745,12-Naphthacenedione, 7-((4-O-(4-O-(3-amino-5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-9-ethyl-7,8,9,10-tetrahydro-1,4,6,9-tetrahydroxy-, (7S-(7alpha(2S*,6R*),9alpha))-3-Ethyl-3,7,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-O-[4-O-(3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)-2,6-dideoxyhexopyranosyl]-2,3,6-trideoxy-3-(dimethylamino)hexopyranoside
Database identifiers
- CAS
70135-19-2- PubChem CID
- 153246
- DTXSID
DTXSID80990374
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 237 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,510
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