ChemSpider 2D Image | (2R,6S,9S,15R)-9-Benzyl-15-isobutyl-13-(2-methoxyethyl)-4-(1H-pyrrol-3-ylcarbonyl)-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone | C37H46N6O7

(2R,6S,9S,15R)-9-Benzyl-15-isobutyl-13-(2-methoxyethyl)-4-(1H-pyrrol-3-ylcarbonyl)-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

  • Molecular FormulaC37H46N6O7
  • Average mass686.797 Da
  • Monoisotopic mass686.342773 Da
  • ChemSpider ID62731911

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,6S,9S,15R)-9-Benzyl-15-isobutyl-13-(2-methoxyethyl)-4-(1H-pyrrol-3-ylcarbonyl)-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-trien-8,11,14,17-tetron [German] [ACD/IUPAC Name]
(2R,6S,9S,15R)-9-Benzyl-15-isobutyl-13-(2-methoxyethyl)-4-(1H-pyrrol-3-ylcarbonyl)-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone [ACD/IUPAC Name]
(2R,6S,9S,15R)-9-Benzyl-15-isobutyl-13-(2-méthoxyéthyl)-4-(1H-pyrrol-3-ylcarbonyl)-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tétracosa-1(24),20,22-triène-8,11,14,17-tétrone [French] [ACD/IUPAC Name]
2H-14,18-Methenopyrrolo[3,4-n][1,4,7,10,13]oxatetraazacycloeicosine-2,5,8,11(12H)-tetrone, 1,3,4,6,7,9,10,18a,19,20,21,21a-dodecahydro-7-(2-methoxyethyl)-9-(2-methylpropyl)-3-(phenylmethyl)-20-(1H-pyr rol-3-ylcarbonyl)-, (3S,9R,18aR,21aS)- [ACD/Index Name]
(3S,9R,18aR,21aS)-3-benzyl-9-isobutyl-7-(2-methoxyethyl)-20-(1H-pyrrol-3-ylcarbonyl)-1,3,4,6,7,9,10,18a,19,20,21,21a-dodecahydro-2H-14,18-methenopyrrolo[3,4-n][1,4,7,10,13]oxatetraazacycloicosine-2,5,8,11-tetrone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1018.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.0±3.0 kJ/mol
Flash Point: 569.7±34.3 °C
Index of Refraction: 1.552
Molar Refractivity: 184.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.37
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 74.91
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 74.91
Polar Surface Area: 162 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 577.9±3.0 cm3

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