ChemSpider 2D Image | (1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-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 | C25H35NO9

(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-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 FormulaC25H35NO9
  • Average mass493.547 Da
  • Monoisotopic mass493.231171 Da
  • ChemSpider ID58172654

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-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,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-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,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-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,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester [ACD/Index Name]
15662-33-6 [RN]
239-732-2 [EINECS]
Ryania

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

UNII:37H6ATE4SA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.40
ACD/KOC (pH 5.5): 428.86
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.38
ACD/KOC (pH 7.4): 428.59
Polar Surface Area: 173 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 87.4±5.0 dyne/cm
Molar Volume: 316.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement