ChemSpider 2D Image | (3S,6R,9S,13S)-9-[(1R)-1-Hydroxyethyl]-6-isopropyl-3-methyl-N-[3-(4-morpholinyl)propyl]-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine- 13-carboxamide | C30H46N6O8

(3S,6R,9S,13S)-9-[(1R)-1-Hydroxyethyl]-6-isopropyl-3-methyl-N-[3-(4-morpholinyl)propyl]-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine- 13-carboxamide

  • Molecular FormulaC30H46N6O8
  • Average mass618.722 Da
  • Monoisotopic mass618.337708 Da
  • ChemSpider ID80823098

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6R,9S,13S)-9-[(1R)-1-Hydroxyethyl]-6-isopropyl-3-methyl-N-[3-(4-morpholinyl)propyl]-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecin-1 3-carboxamid [German] [ACD/IUPAC Name]
(3S,6R,9S,13S)-9-[(1R)-1-Hydroxyethyl]-6-isopropyl-3-methyl-N-[3-(4-morpholinyl)propyl]-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine- 13-carboxamide [ACD/IUPAC Name]
(3S,6R,9S,13S)-9-[(1R)-1-Hydroxyéthyl]-6-isopropyl-3-méthyl-N-[3-(4-morpholinyl)propyl]-5,8,11,15-tétraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tétradécahydro-1,4,7,10,14-benzoxatétraazacycloheptadécine- 13-carboxamide [French] [ACD/IUPAC Name]
1,4,7,10,14-Benzoxatetraazacycloheptadecine-13-carboxamide, 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-9-[(1R)-1-hydroxyethyl]-3-methyl-6-(1-methylethyl)-N-[3-(4-morpholinyl)propyl]-5,8,11,15-te traoxo-, (3S,6R,9S,13S)- [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: 1032.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.1±3.0 kJ/mol
Flash Point: 578.4±34.3 °C
Index of Refraction: 1.507
Molar Refractivity: 159.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.11
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 187 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 535.4±3.0 cm3

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