ChemSpider 2D Image | (1R,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-7-(hydroxymethyl)-11-isopropyl-3,10-dimethyl-15-oxapentacyclo[7.5.1.0~1,6~.0~7,13~.0~10,14~]pentadec-12-yl 1H-pyrrole-3-carboxylate | C25H35NO10

(1R,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-7-(hydroxymethyl)-11-isopropyl-3,10-dimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-pyrrole-3-carboxylate

  • Molecular FormulaC25H35NO10
  • Average mass509.546 Da
  • Monoisotopic mass509.226105 Da
  • ChemSpider ID24691972

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-7-(hydroxymethyl)-11-isopropyl-3,10-dimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
(1R,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-7-(hydroxymethyl)-11-isopropyl-3,10-dimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylate de (1R,2R,3S,6S,7R,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-7-(hydroxyméthyl)-11-isopropyl-3,10-diméthyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadéc-12-y le [French] [ACD/IUPAC Name]
1H-Pyrrole-3-carboxylic acid, (3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9R,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-9-(hydroxymethyl)-3,6a-dimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]fur an-8-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463332/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 783.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.4±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.10
ACD/KOC (pH 5.5): 254.23
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.08
ACD/KOC (pH 7.4): 253.95
Polar Surface Area: 193 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 97.0±5.0 dyne/cm
Molar Volume: 314.2±5.0 cm3

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