ChemSpider 2D Image | (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-Dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.2~16,19~.1~1,21~.0~4,25~.0~7,26~.0~8,13~]nonacosa-5,16,18,28-tetraene-23,24-dione | C31H39NO5

(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-Dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione

  • Molecular FormulaC31H39NO5
  • Average mass505.645 Da
  • Monoisotopic mass505.282837 Da
  • ChemSpider ID24712435

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-Dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraen-23,24-dion [German] [ACD/IUPAC Name]
(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-Dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione [ACD/IUPAC Name]
(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-Dihydroxy-6,8,10,12-tétraméthyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tétraène-23,24-dione [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507377/
PYRROSPIRONE A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.6±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1481.04
ACD/KOC (pH 5.5): 6472.77
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1481.00
ACD/KOC (pH 7.4): 6472.59
Polar Surface Area: 96 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 385.6±5.0 cm3

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