Found 10 results

Search term: MF = 'C_{35}H_{44}N_{2}O_{12}'
ChemSpider 2D Image | (1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2-({N-[(Benzyloxy)carbonyl]glycyl}oxy)-6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0~1,6~.0~7,13~.0~10,14~]pentadec-12-yl 1H- pyrrole-2-carboxylate | C35H44N2O12

(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2-({N-[(Benzyloxy)carbonyl]glycyl}oxy)-6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H- pyrrole-2-carboxylate

  • Molecular FormulaC35H44N2O12
  • Average mass684.730 Da
  • Monoisotopic mass684.289429 Da
  • ChemSpider ID8637669

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2-({N-[(Benzyloxy)carbonyl]glycyl}oxy)-6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H- pyrrole-2-carboxylate [ACD/IUPAC Name]
(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2-({N-[(Benzyloxy)carbonyl]glycyl}oxy)-6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl-1H- pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylate de (1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2-({N-[(benzyloxy)carbonyl]glycyl}oxy)-6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-triméthyl-15-oxapentacyclo[7.5.1.01,6.07,13 .010,14]pentadéc-12-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-6,7,8a,8b,9a-pentahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-4-[[2-[[(phenylmethoxy)carbonyl]amino]acetyl]oxy]-6,9-met hanobenzo[1,2]pentaleno[1,6-bc]furan-8-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: 850.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.5±3.0 kJ/mol
Flash Point: 468.2±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 169.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.83
ACD/KOC (pH 5.5): 3471.62
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 619.89
ACD/KOC (pH 7.4): 3466.38
Polar Surface Area: 217 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 454.7±5.0 cm3

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