ChemSpider 2D Image | (2R,6S,9S,15R)-9-Benzyl-15-isobutyl-4-[(5-isobutyl-1,2-oxazol-3-yl)carbonyl]-13-(2-methoxyethyl)-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 | C40H52N6O8

(2R,6S,9S,15R)-9-Benzyl-15-isobutyl-4-[(5-isobutyl-1,2-oxazol-3-yl)carbonyl]-13-(2-methoxyethyl)-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 FormulaC40H52N6O8
  • Average mass744.876 Da
  • Monoisotopic mass744.384644 Da
  • ChemSpider ID62730409

  • 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-4-[(5-isobutyl-1,2-oxazol-3-yl)carbonyl]-13-(2-methoxyethyl)-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-4-[(5-isobutyl-1,2-oxazol-3-yl)carbonyl]-13-(2-methoxyethyl)-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-4-[(5-isobutyl-1,2-oxazol-3-yl)carbonyl]-13-(2-méthoxyéthyl)-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)-20-[[5-(2-methylpropyl)-3-i soxazolyl]carbonyl]-3-(phenylmethyl)-, (3S,9R,18aR,21aS)- [ACD/Index Name]
(3S,9R,18aR,21aS)-3-benzyl-9-isobutyl-20-[(5-isobutylisoxazol-3-yl)carbonyl]-7-(2-methoxyethyl)-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: 1023.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.8±3.0 kJ/mol
Flash Point: 572.8±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 199.5±0.3 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 202.95
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.75
ACD/KOC (pH 7.4): 202.95
Polar Surface Area: 172 Å2
Polarizability: 79.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 641.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement