ChemSpider 2D Image | (3S)-3-Benzyl-4-[3-(1H-indazol-1-yl)propanoyl]-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one | C35H42N4O4

(3S)-3-Benzyl-4-[3-(1H-indazol-1-yl)propanoyl]-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one

  • Molecular FormulaC35H42N4O4
  • Average mass582.732 Da
  • Monoisotopic mass582.320618 Da
  • ChemSpider ID80826497

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Benzyl-4-[3-(1H-indazol-1-yl)propanoyl]-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(3S)-3-Benzyl-4-[3-(1H-indazol-1-yl)propanoyl]-11-(2-methoxyethyl)-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one [ACD/IUPAC Name]
(3S)-3-Benzyl-4-[3-(1H-indazol-1-yl)propanoyl]-11-(2-méthoxyéthyl)-2,3,4,5,6,7,8,9,10,11-décahydro-12H-1,4,11-benzoxadiazacyclotétradécin-12-one [French] [ACD/IUPAC Name]
12H-1,4,11-Benzoxadiazacyclotetradecin-12-one, 2,3,4,5,6,7,8,9,10,11-decahydro-4-[3-(1H-indazol-1-yl)-1-oxopropyl]-11-(2-methoxyethyl)-3-(phenylmethyl)-, (3S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 773.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.7±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 170.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9711.01
ACD/KOC (pH 5.5): 24869.56
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9711.44
ACD/KOC (pH 7.4): 24870.62
Polar Surface Area: 77 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 496.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement