ChemSpider 2D Image | (1S,2R,3R,4S,5R,6S,8R,9S,13R,16R,17S,18S,20R)-6,18,20-Triacetoxy-11-ethyl-8-hydroxy-15-oxa-11-azaheptacyclo[11.4.3.1~2,5~.0~1,10~.0~3,8~.0~9,16~.0~13,17~]henicos-4-yl 3,4-dimethoxybenzoate | C36H45NO12

(1S,2R,3R,4S,5R,6S,8R,9S,13R,16R,17S,18S,20R)-6,18,20-Triacetoxy-11-ethyl-8-hydroxy-15-oxa-11-azaheptacyclo[11.4.3.12,5.01,10.03,8.09,16.013,17]henicos-4-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC36H45NO12
  • Average mass683.742 Da
  • Monoisotopic mass683.294189 Da
  • ChemSpider ID8707990

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1S,2R,3R,4S,5R,6S,8R,9S,13R,16R,17S,18S,20R)-6,18,20-Triacetoxy-11-ethyl-8-hydroxy-15-oxa-11-azaheptacyclo[11.4.3.12,5.01,10.03,8.09,16.013,17]henicos-4-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(1S,2R,3R,4S,5R,6S,8R,9S,13R,16R,17S,18S,20R)-6,18,20-Triacetoxy-11-ethyl-8-hydroxy-15-oxa-11-azaheptacyclo[11.4.3.12,5.01,10.03,8.09,16.013,17]henicos-4-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (1S,2R,3R,4S,5R,6S,8R,9S,13R,16R,17S,18S,20R)-6,18,20-triacétoxy-11-éthyl-8-hydroxy-15-oxa-11-azaheptacyclo[11.4.3.12,5.01,10.03,8.09,16.013,17]hénicos-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 756.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.4±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 169.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 41.47
ACD/KOC (pH 5.5): 304.44
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 225.20
ACD/KOC (pH 7.4): 1653.34
Polar Surface Area: 156 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 485.1±5.0 cm3

Click to predict properties on the Chemicalize site


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