ChemSpider 2D Image | (3S)-3-Isobutyl-11-(2-methoxyethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]acetyl}-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one | C30H49N3O6S

(3S)-3-Isobutyl-11-(2-methoxyethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]acetyl}-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one

  • Molecular FormulaC30H49N3O6S
  • Average mass579.792 Da
  • Monoisotopic mass579.334229 Da
  • ChemSpider ID80827009

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Isobutyl-11-(2-methoxyethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]acetyl}-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(3S)-3-Isobutyl-11-(2-methoxyethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]acetyl}-2,3,4,5,6,7,8,9,10,11-decahydro-12H-1,4,11-benzoxadiazacyclotetradecin-12-one [ACD/IUPAC Name]
(3S)-3-Isobutyl-11-(2-méthoxyéthyl)-4-{2-[1-(méthylsulfonyl)-4-pipéridinyl]acétyl}-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-11-(2-methoxyethyl)-3-(2-methylpropyl)-4-[2-[1-(methylsulfonyl)-4-piperidinyl]acetyl]-, (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: 733.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.1±35.7 °C
Index of Refraction: 1.560
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 587.32
ACD/KOC (pH 5.5): 3338.60
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 587.32
ACD/KOC (pH 7.4): 3338.60
Polar Surface Area: 105 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 488.2±5.0 cm3

Click to predict properties on the Chemicalize site


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