Basic information
- CAS
62256-05-7- Standard SMILES
O=C1C=CC(O)C2C1CC13SSC4(CC5C(=O)C=CC(O)C5N4C1=O)C(=O)N23- InChIKey
RCODXLGTKJXDNC-UHFFFAOYSA-N- Molecular formula
- C18H16N2O6S2
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.04497858
Overview
Epicorazine A has been reported in Epicoccum nigrum with data available.
Names & identifiers
- Preferred name
- Unii-6CS76F5hzn
- IUPAC
- 5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,8,12,18-tetrone
- English name
- (4S)-4,4aα,7,7aα,11,11aα,14,14aβ-Octahydro-4α,11α-dihydroxy-8H,13H-6aβ,13aβ-epidithio-1H,6H-pyrazino[1,2-a:4,5-a']diindole-1,6,8,13-tetrone
- Molecular formula
- C18H16N2O6S2
- Molecular weight
- 420.46
Names & synonyms
UNII-6CS76F5HZNCHEMBL2001430SCHEMBL17971327DTXSID10977830NSC287069NSC 2870694,11-Dihydroxy-4,4a,7,7a,11,11a,14,14a-octahydro-1H,6H,8H,13H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-1,6,8,13-tetroneEpicorazine B8H,13H-6a,13a-Epidithio-1H,6H-pyrazino[1,2-a:4,5-a']diindole-1,6,8,13-tetrone, 4,4a,7,7a,11,11a,14,14a-octahydro-4,11-dihydroxy-, (4S,4aS,6aR,7aS,11S,11aS,13aR,14aR)-
Database identifiers
- CAS
62256-05-7、69176-72-3- PubChem CID
- 155232
- DTXSID
DTXSID10977830- ChEMBL
CHEMBL2001430
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 861
Physicochemical properties
- Boiling point
- 870.7 · 870.7±65.0 °C(Predicted)
- Density
- 1.85 · 1.85±0.1 g/cm3(Predicted)
- pka
- 12.06 · 12.06±0.40(Predicted)
- CAS DataBase Reference
- 69176 · 69176-72-3
Chemistry & industry
Applications
OccurrenceAn isomer of the preceding alkaloid, epicorazine B is also a constituent of cultures of Epicoccum nigrum. It furnishes colourless crystals from MeOH and is laevorotatory with a specific rotation of [α]62 -172° (c 0.5, MeOH).
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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