ChemSpider 2D Image | (3S,6S,10S,11R,12S,13R,17S)-4-(4-Cyanobenzyl)-11,12-dihydroxy-N-isopropyl-2,8-dioxo-18,22-dioxa-1,4,7,15-tetraazatetracyclo[15.3.1.1~3,6~.1~10,13~]tricosane-15-carboxamide | C29H40N6O7

(3S,6S,10S,11R,12S,13R,17S)-4-(4-Cyanobenzyl)-11,12-dihydroxy-N-isopropyl-2,8-dioxo-18,22-dioxa-1,4,7,15-tetraazatetracyclo[15.3.1.13,6.110,13]tricosane-15-carboxamide

  • Molecular FormulaC29H40N6O7
  • Average mass584.664 Da
  • Monoisotopic mass584.295837 Da
  • ChemSpider ID65261462
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3S,6S,10S,11R,12S,13R,17S)-4-(4-Cyanbenzyl)-11,12-dihydroxy-N-isopropyl-2,8-dioxo-18,22-dioxa-1,4,7,15-tetraazatetracyclo[15.3.1.13,6.110,13]tricosan-15-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,10S,11R,12S,13R,17S)-4-(4-Cyanobenzyl)-11,12-dihydroxy-N-isopropyl-2,8-dioxo-18,22-dioxa-1,4,7,15-tetraazatetracyclo[15.3.1.13,6.110,13]tricosane-15-carboxamide [ACD/IUPAC Name]
(3S,6S,10S,11R,12S,13R,17S)-4-(4-Cyanobenzyl)-11,12-dihydroxy-N-isopropyl-2,8-dioxo-18,22-dioxa-1,4,7,15-tétraazatétracyclo[15.3.1.13,6.110,13]tricosane-15-carboxamide [French] [ACD/IUPAC Name]
18,22-Dioxa-1,4,7,15-tetraazatetracyclo[15.3.1.13,6.110,13]tricosane-15-carboxamide, 4-[(4-cyanophenyl)methyl]-11,12-dihydroxy-N-(1-methylethyl)-2,8-dioxo-, (3S,6S,10S,11R,12S,13R,17S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 911.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 505.1±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 168 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 418.3±5.0 cm3

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