ChemSpider 2D Image | (3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(methoxyacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C32H38N6O7

(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(methoxyacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

  • Molecular FormulaC32H38N6O7
  • Average mass618.680 Da
  • Monoisotopic mass618.280212 Da
  • ChemSpider ID62721883

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylméthyl)-8-(2-méthoxyacétyl)dodécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécine-1,4,10,13(5H)-tétrone [French] [ACD/IUPAC Name]
(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(methoxyacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-1,4,10,13(5H)-tetron [German] [ACD/IUPAC Name]
(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(methoxyacetyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone, dodecahydro-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(2-methoxyacetyl)-3-(phenylmethyl)-, (3S,12R,16R,17aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1049.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.0±3.0 kJ/mol
Flash Point: 588.8±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 164.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.40
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.40
Polar Surface Area: 173 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 442.2±5.0 cm3

Click to predict properties on the Chemicalize site


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