ChemSpider 2D Image | Benzyl (11aR,15aS)-1'-(2-hydroxybenzyl)-3-methyl-4,8,17-trioxo-4,8,9,10,11,11a,12,14,15,15a,16,17,18,19-tetradecahydro-5H-spiro[1,2-oxazolo[4,5-g]pyrido[4,3-m][1,5,10]triazacyclohexadecine-6,4'-piperi dine]-13(7H)-carboxylate | C37H46N6O7

Benzyl (11aR,15aS)-1'-(2-hydroxybenzyl)-3-methyl-4,8,17-trioxo-4,8,9,10,11,11a,12,14,15,15a,16,17,18,19-tetradecahydro-5H-spiro[1,2-oxazolo[4,5-g]pyrido[4,3-m][1,5,10]triazacyclohexadecine-6,4'-piperi dine]-13(7H)-carboxylate

  • Molecular FormulaC37H46N6O7
  • Average mass686.797 Da
  • Monoisotopic mass686.342773 Da
  • ChemSpider ID84487963

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzyl (11aR,15aS)-1'-(2-hydroxybenzyl)-3-methyl-4,8,17-trioxo-4,8,9,10,11,11a,12,14,15,15a,16,17,18,19-tetradecahydro-5H-spiro[1,2-oxazolo[4,5-g]pyrido[4,3-m][1,5,10]triazacyclohexadecine-6,4'-piperi dine]-13(7H)-carboxylate [ACD/IUPAC Name]
Spiro[isoxazolo[4,5-g]pyrido[4,3-m][1,5,10]triazacyclohexadecine-6(5H),4'-piperidine]-13(7H)-carboxylic acid, 4,8,9,10,11,11a,12,14,15,15a,16,17,18,19-tetradecahydro-1'-[(2-hydroxyphenyl)methyl]-3-met hyl-4,8,17-trioxo-, phenylmethyl ester, (11aR,15aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1000.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.9±3.0 kJ/mol
Flash Point: 558.6±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 184.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 43.14
Polar Surface Area: 166 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 509.6±5.0 cm3

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