Quinocycline B
Basic information
- CAS
37231-76-8- Standard SMILES
CC(=O)[C@]1(O)[C@H](O)C[C@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)O[C@H]1C- InChIKey
IWQFYWITNQDEGF-ISOVBQQUSA-N- Molecular formula
- C33H32N2O10
- Average molar mass
- 616.6 g/mol
- Monoisotopic mass
- 616.20569522
Overview
Quinocycline B has been reported in Micromonospora with data available.
Names & identifiers
- Preferred name
- Quinocycline B
- IUPAC
- (1S,16R,17R,19S)-16-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,10-dihydroxy-17-methylspiro[18-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,6-dihydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione
- English name
- Spiro[1,4-methanoanthra[2,3-d]oxepin-2(1H),2'(1'H)-pyrrolo[2,3-b]pyrrole]-7,12-dione, 5-[(4-C-acetyl-2,6-dideoxy-α-L-xylo-hexopyranosyl)oxy]-4,4',5,5'-tetrahydro-8,13-dihydroxy-4-methyl-, (1S,2S,4R,5R)-
- Molecular formula
- C33H32N2O10
- Molecular weight
- 616.62
Names & synonyms
Quinocycline BRefChem:1097802(1S,16R,17R,19S)-16-((2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,10-dihydroxy-17-methylspiro(18-oxapentacyclo(15.2.1.02,15.04,13.06,11)icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,6-dihydro-2H-pyrrolo(2,3-b)pyrrole)-5,12-dione37231-76-8orb3024045DTXSID50958401PA-371-D''TN10876(1S,2S,4R,5R)-8,13-Dihydroxy-4-methyl-7,12-dioxo-4,4',5,5',7,12-hexahydro-1H,1'H-spiro[1,4-methanoanthra[2,3-d]oxepine-2,2'-pyrrolo[2,3-b]pyrrol]-5-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside8,13-Dihydroxy-4-methyl-7,12-dioxo-4,4',5,5',7,12-hexahydro-1H,1'H-spiro[1,4-methanoanthra[2,3-d]oxepine-2,2'-pyrrolo[2,3-b]pyrrol]-5-yl 4-C-acetyl-2,6-dideoxyhexopyranosideQinocycline BQinocycline ⅠB
Show more names
Spiro[1,4-methanoanthra[2,3-d]oxepin-2(1H),2'(1'H)-pyrrolo[2,3-b]pyrrole]-7,12-dione, 5-[(4-C-acetyl-2,6-dideoxy-α-L-xylo-hexopyranosyl)oxy]-4,4',5,5'-tetrahydro-8,13-dihydroxy-4-methyl-, (1S,2S,4R,5R)-
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,400
Physicochemical properties
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- pka
- 6.5 · 6.50±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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