ChemSpider 2D Image | Batrachotoxin | C31H42N2O6

Batrachotoxin

  • Molecular FormulaC31H42N2O6
  • Average mass538.675 Da
  • Monoisotopic mass538.304260 Da
  • ChemSpider ID10310314
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl-2,4-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, (1S)-1-[(5aR,8R,8aS,12aS,13R,14aR)-1,2,3,4,7,8,8a,9,10,11,13,14-dodecahydro-11,13-dihydroxy-2,8a-dimethyl-8,11-methano-14a,5a-[1]propenopyrano[2',3':4a,5]n aphth[2,1-f][1,4]oxazepin-15-yl]ethyl ester [ACD/Index Name]
2,4-Diméthyl-1H-pyrrole-3-carboxylate de (1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-dihydroxy-6,16-diméthyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dién-22-yl]éthyle [French] [ACD/IUPAC Name]
Batrachotoxin [Wiki]
UNII-TSG6XHX09R
バトラコトキシン [Japanese]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 744.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 403.8±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 145.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 9.08
ACD/KOC (pH 5.5): 35.19
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 463.64
ACD/KOC (pH 7.4): 1796.85
Polar Surface Area: 104 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 401.5±5.0 cm3

Click to predict properties on the Chemicalize site





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