ChemSpider 2D Image | (5S,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione | C22H25Br2NO8

(5S,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

  • Molecular FormulaC22H25Br2NO8
  • Average mass591.244 Da
  • Monoisotopic mass588.994690 Da
  • ChemSpider ID166282

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5S,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-dibrom-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-en-4,6-dion [German] [ACD/IUPAC Name]
(5S,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione [ACD/IUPAC Name]
(5S,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-méthoxy-3-méthyl-1-oxa-7-azaspiro[4.4]non-2-ène-4,6-dione [French] [ACD/IUPAC Name]
1-Oxa-7-azaspiro[4.4]non-2-ene-4,6-dione, 8-benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-, (5S,8S,9R)- [ACD/Index Name]
(5S,8S,9R)-8-benzoyl-2-((1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
12,13-DIBROMOPSEUROTIN A
12.13-Dibromopseurotin
1-Oxa-7-azaspiro(4.4)non-2-ene-4,6-dione, 8-benzoyl-2-(3,4-dibromo-1,2-dihydroxyhexyl)-9-hydroxy-8-methoxy-3-methyl-, (5S-(2(1R*,2S*,3R*,4R*),5α,8β,9β))-
58546-67-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463028/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 798.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.7±3.0 kJ/mol
Flash Point: 436.5±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.09
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 142 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 339.6±5.0 cm3

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