ChemSpider 2D Image | (1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-Tetrahydroxy-11-isopropyl-13-(methoxyamino)-3,7,10-trimethyl-14,16-dioxapentacyclo[7.6.1.0~1,6~.0~7,13~.0~10,15~]hexadec-12-yl 1H-pyrrole-2-carboxylate | C26H38N2O9

(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-Tetrahydroxy-11-isopropyl-13-(methoxyamino)-3,7,10-trimethyl-14,16-dioxapentacyclo[7.6.1.01,6.07,13.010,15]hexadec-12-yl 1H-pyrrole-2-carboxylate

  • Molecular FormulaC26H38N2O9
  • Average mass522.588 Da
  • Monoisotopic mass522.257751 Da
  • ChemSpider ID31116879

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-Tetrahydroxy-11-isopropyl-13-(methoxyamino)-3,7,10-trimethyl-14,16-dioxapentacyclo[7.6.1.01,6.07,13.010,15]hexadec-12-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-Tetrahydroxy-11-isopropyl-13-(methoxyamino)-3,7,10-trimethyl-14,16-dioxapentacyclo[7.6.1.01,6.07,13.010,15]hexadec-12-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylate de (1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-tétrahydroxy-11-isopropyl-13-(méthoxyamino)-3,7,10-triméthyl-14,16-dioxapentacyclo[7.6.1.01,6.07,13.010,15]hexadéc-12 
-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (2S,3R,3aR,5R,6S,6aS,9S,10R,10aS,12R,13S)-octahydro-2,6a,10,13-tetrahydroxy-5-(methoxyamino)-3,6,9-trimethyl-13-(1-methylethyl)-3,5-ethano-2,6-methano-2H,5H-furo[2,3-j][2 ]benzopyran-12-yl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 705.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 380.3±35.7 °C
Index of Refraction: 1.641
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 967.85
ACD/KOC (pH 5.5): 4773.55
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 967.67
ACD/KOC (pH 7.4): 4772.65
Polar Surface Area: 163 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 358.1±5.0 cm3

Click to predict properties on the Chemicalize site


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