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

  • Molecular FormulaC44H56N8O8
  • Average mass824.964 Da
  • Monoisotopic mass824.422119 Da
  • ChemSpider ID71341755

  • 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)-3-methyl-16-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-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)-3-methyl-16-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-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)-3-méthyl-16-[2-(1-méthyl-1H-pyrrol-2-yl)-2-oxoacétyl]-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]-3-methyl-18-(1-methylethyl)-9-(2-methylpropyl)-16-[2-(1-methyl-1H-pyrrol-2-yl)-1,2-dioxo ethyl]-, (3R,6S,9S,12R,18S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 224.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.45
ACD/KOC (pH 5.5): 258.18
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.45
ACD/KOC (pH 7.4): 258.18
Polar Surface Area: 213 Å2
Polarizability: 89.2±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 627.1±7.0 cm3

Click to predict properties on the Chemicalize site


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