Cinerubine A
Basic information
- CAS
34044-10-5- Standard SMILES
CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC- InChIKey
STUJMJDONFVTGM-CEPMKHARSA-N- Molecular formula
- C42H53NO16
- Average molar mass
- 827.9 g/mol
- Monoisotopic mass
- 827.3364346
Overview
Cinerubine A has been reported in Streptomyces eurythermus, Streptomyces galilaeus, and other organisms with data available.
Names & identifiers
- Preferred name
- Cinerubine A
- IUPAC
- methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
- English name
- cinerubine A
- Molecular formula
- C42H53NO16
- Molecular weight
- 827.87
Names & synonyms
Cinerubine ARefChem:918652Cinerubin ARhodirubin C34044-10-5NSC 18334NSC 267694NSC18334methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylateTauromycetin-IVTavromycetin-IVRyemycin-B2
Show more names
MA144A2MA 144A21-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)-
Antibiotic MA 144A2Ryemycin B2NSC267694MA-144A2CHEMBL1969645SCHEMBL31237809SCHEMBL41949488NSC-18334
Database identifiers
- CAS
34044-10-5- PubChem CID
- 122802
- ChEMBL
CHEMBL1969645
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 237 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 10
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,560
Physicochemical properties
- Melting point
- 156.5 °C · 156.5°C
- Boiling point
- 763.21 °C · 763.21°C (rough estimate)
- Density
- 1.2396 · 1.2396 (rough estimate)
- refractive index
- 1.622 · 1.6220 (estimate)
- pka
- 6.205 · 6.205±0.70(predicted)
Chemistry & industry
Applications
UsesCinerubin A (Cinerubine A) has anti-Gram-positive bacteria, mycobacterium, fungis and amoeba activity, and has strong effect on mouse adenocarcinoma E0771[1].
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Compound notes
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