ChemSpider 2D Image | (13a'S)-1-[4-Methyl-3-(1-pyrrolidinyl)benzoyl]-8',9',10',11',13a',14',15',16'-octahydro-13'H,18'H-spiro[piperidine-4,7'-pyrrolo[2,1-j][1,8,11]benzodioxazacyclotetradecin]-18'-one | C34H45N3O4

(13a'S)-1-[4-Methyl-3-(1-pyrrolidinyl)benzoyl]-8',9',10',11',13a',14',15',16'-octahydro-13'H,18'H-spiro[piperidine-4,7'-pyrrolo[2,1-j][1,8,11]benzodioxazacyclotetradecin]-18'-one

  • Molecular FormulaC34H45N3O4
  • Average mass559.739 Da
  • Monoisotopic mass559.341003 Da
  • ChemSpider ID80819674

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(13a'S)-1-[4-Methyl-3-(1-pyrrolidinyl)benzoyl]-8',9',10',11',13a',14',15',16'-octahydro-13'H,18'H-spiro[piperidine-4,7'-pyrrolo[2,1-j][1,8,11]benzodioxazacyclotetradecin]-18'-one [ACD/IUPAC Name]
Spiro[piperidine-4,7'(6'H)-[13H,18H]pyrrolo[2,1-j][1,8,11]benzodioxaazacyclotetradecin]-18'-one, 8',9',10',11',13'a,14',15',16'-octahydro-1-[4-methyl-3-(1-pyrrolidinyl)benzoyl]-, (13a'S)- [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: 768.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 418.3±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 160.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1041.84
ACD/KOC (pH 5.5): 4327.42
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1755.85
ACD/KOC (pH 7.4): 7293.16
Polar Surface Area: 62 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 456.2±5.0 cm3

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