Basic information
- CAS
105444-04-0- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O- InChIKey
OJTIHTGLDWDELH-MCDZYTKUSA-N- Molecular formula
- C26H26O12
- Average molar mass
- 530.5 g/mol
- Monoisotopic mass
- 530.14242626
Overview
structure given in first source
Names & identifiers
- Preferred name
- 7-O-Ribofuranosyldaunomycinone
- IUPAC
- (7S,9S)-9-acetyl-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- 7-O-ribofuranosyldaunomycinone
- Molecular formula
- C26H26O12
- Molecular weight
- 530.48
Names & synonyms
7-O-Ribofuranosyldaunomycinone7-O-Rfdnm105444-04-07-O-(D-Ribofuranosyl)daunomycinoneRefChem:106480DTXSID60909540(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl beta-D-ribofuranoside3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl pentofuranoside7-O-(β-D-ribofuranosyl)daunomycinone5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-(β-D-ribofuranosyloxy)-, (8S-cis)- (9CI)
Database identifiers
- CAS
105444-04-0- PubChem CID
- 129014
- DTXSID
DTXSID60909540
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 957
Physicochemical properties
- Boiling point
- 825.8 · 825.8±65.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- 7.38 · 7.38±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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