ChemSpider 2D Image | (3R,6S,9S,12R,18S)-12-(1H-Indol-3-ylmethyl)-9-isobutyl-18-isopropyl-6-(4-methoxybenzyl)-16-[(2-methoxy-3-pyridinyl)carbonyl]-3-methyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14-pentone | C44H56N8O8

(3R,6S,9S,12R,18S)-12-(1H-Indol-3-ylmethyl)-9-isobutyl-18-isopropyl-6-(4-methoxybenzyl)-16-[(2-methoxy-3-pyridinyl)carbonyl]-3-methyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14-pentone

  • Molecular FormulaC44H56N8O8
  • Average mass824.964 Da
  • Monoisotopic mass824.422119 Da
  • ChemSpider ID71342930

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,6S,9S,12R,18S)-12-(1H-Indol-3-ylmethyl)-9-isobutyl-18-isopropyl-6-(4-methoxybenzyl)-16-[(2-methoxy-3-pyridinyl)carbonyl]-3-methyl-1,4,7,10,13,16-hexaazacyclooctadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(3R,6S,9S,12R,18S)-12-(1H-Indol-3-ylmethyl)-9-isobutyl-18-isopropyl-6-(4-methoxybenzyl)-16-[(2-methoxy-3-pyridinyl)carbonyl]-3-methyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(3R,6S,9S,12R,18S)-12-(1H-Indol-3-ylméthyl)-9-isobutyl-18-isopropyl-6-(4-méthoxybenzyl)-16-[(2-méthoxy-3-pyridinyl)carbonyl]-3-méthyl-1,4,7,10,13,16-hexaazacyclooctadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1,4,7,10,13,16-Hexaazacyclooctadecane-2,5,8,11,14-pentone, 12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-16-[(2-methoxy-3-pyridinyl)carbonyl]-3-methyl-18-(1-methylethyl)-9-(2-methylpropyl)-, (3 R,6S,9S,12R,18S)- [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: 1159.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.8±3.0 kJ/mol
Flash Point: 655.0±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 225.1±0.3 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.26
ACD/KOC (pH 5.5): 638.23
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.27
ACD/KOC (pH 7.4): 638.34
Polar Surface Area: 213 Å2
Polarizability: 89.2±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 703.4±3.0 cm3

Click to predict properties on the Chemicalize site


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