ChemSpider 2D Image | (3S,6S,9R)-6-Benzyl-13-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-[(1R)-1-hydroxyethyl]-9-isopropyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C29H40N6O7

(3S,6S,9R)-6-Benzyl-13-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-[(1R)-1-hydroxyethyl]-9-isopropyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC29H40N6O7
  • Average mass584.664 Da
  • Monoisotopic mass584.295837 Da
  • ChemSpider ID62733478
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S,6S,9R)-6-Benzyl-13-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-[(1R)-1-hydroxyethyl]-9-isopropyl-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,9R)-6-Benzyl-13-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-[(1R)-1-hydroxyethyl]-9-isopropyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,9R)-6-Benzyl-13-[2-(3,5-diméthyl-1,2-oxazol-4-yl)acétyl]-3-[(1R)-1-hydroxyéthyl]-9-isopropyl-1,4,7,10,13-pentaazacyclopentadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclopentadecane-2,5,8,11-tetrone, 13-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-3-[(1R)-1-hydroxyethyl]-9-(1-methylethyl)-6-(phenylmethyl)-, (3S,6S,9R)- [ACD/Index Name]
(3S,6S,9R)-6-benzyl-13-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-[(1R)-1-hydroxyethyl]-9-isopropyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1005.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.7±3.0 kJ/mol
Flash Point: 561.7±34.3 °C
Index of Refraction: 1.527
Molar Refractivity: 151.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -1.28
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.49
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.49
Polar Surface Area: 183 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 491.3±3.0 cm3

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