ChemSpider 2D Image | (1R,14S)-9,20,25-Trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1~3,7~.1~8,12~.1~14,18~.0~22,33~.0~27,31~]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodecaene-6,21-diol | C37H40N2O6

(1R,14S)-9,20,25-Trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.022,33.027,31]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodecaene-6,21-diol

  • Molecular FormulaC37H40N2O6
  • Average mass608.723 Da
  • Monoisotopic mass608.288635 Da
  • ChemSpider ID8569373
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,14S)-9,20,25-Trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.022,33.027,31]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodecaen-6,21-diol [German] [ACD/IUPAC Name]
(1R,14S)-9,20,25-Trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.022,33.027,31]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodecaene-6,21-diol [ACD/IUPAC Name]
(1R,14S)-9,20,25-Triméthoxy-15,30-diméthyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.022,33.027,31]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodécaène-6,21-diol [French] [ACD/IUPAC Name]
(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.022,33.027,31]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodecaene-6,21-diol (non-preferred name)
(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24,26,31-dodecaene-6,21-diol
antioquine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 745.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 404.8±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 173.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 8.40
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1054.28
ACD/KOC (pH 7.4): 4129.63
Polar Surface Area: 84 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 495.2±3.0 cm3

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