1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-

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Basic information

CAS: 83753-75-7
Standard SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O
InChIKey: PSUQQLCSYKMETC-JUMBGEQRSA-N
Molecular formula: C37H45NO14
Average molar mass: 727.7 g/mol
Monoisotopic mass: 727.28400511

Overview

Sulfurmycin C has been reported in Streptomyces galilaeus and Streptomyces bobili with data available.

Names & identifiers

Preferred name: 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-
IUPAC: methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
English name: sulfurmycin C
Molecular formula: C37H45NO14
Molecular weight: 727.75

Names & synonyms

1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-SCHEMBL29885695DTXSID601003792Methyl (1R,2S,4S)-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateMethyl 2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(dimethylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylatesulfurmycin C1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxy-α-L-lyxo-hexopyranosyl)-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2S,4S)-

Database identifiers

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 219 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 15
Rotatable bonds: 9
Heavy atoms: 52
Formal charge: 0
Complexity: 1,360

Physicochemical properties

Boiling point: 851.9 · 851.9±65.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
pka: 6.34 · 6.34±0.70(Predicted)

Related reactions

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Compound notes

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