ChemSpider 2D Image | (2S,4'S,7'S)-2'-(3-{(2R,5S,8S,17R,20S,23R,26R)-11,14-Bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-17,23-diisobutyl-8-methyl-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-no naazacycloheptacosan-2-yl}propyl)-5'-chloro-4',7'-dimethyl-6',8'-dioxo-4,4',5,6',7',8'-hexahydro-2'H,3H-spiro[furan-2,3'-isoquinolin]-7'-yl butanoate | C64H101ClN12O18

(2S,4'S,7'S)-2'-(3-{(2R,5S,8S,17R,20S,23R,26R)-11,14-Bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-17,23-diisobutyl-8-methyl-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-no naazacycloheptacosan-2-yl}propyl)-5'-chloro-4',7'-dimethyl-6',8'-dioxo-4,4',5,6',7',8'-hexahydro-2'H,3H-spiro[furan-2,3'-isoquinolin]-7'-yl butanoate

  • Molecular FormulaC64H101ClN12O18
  • Average mass1362.009 Da
  • Monoisotopic mass1360.704590 Da
  • ChemSpider ID78436765

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(2S,4'S,7'S)-2'-(3-{(2R,5S,8S,17R,20S,23R,26R)-11,14-Bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-17,23-diisobutyl-8-methyl-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-no naazacycloheptacosan-2-yl}propyl)-5'-chlor-4',7'-dimethyl-6',8'-dioxo-4,4',5,6',7',8'-hexahydro-2'H,3H-spiro[furan-2,3'-isoquinolin]-7'-yl-butanoat [German] [ACD/IUPAC Name]
(2S,4'S,7'S)-2'-(3-{(2R,5S,8S,17R,20S,23R,26R)-11,14-Bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-17,23-diisobutyl-8-methyl-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-no naazacycloheptacosan-2-yl}propyl)-5'-chloro-4',7'-dimethyl-6',8'-dioxo-4,4',5,6',7',8'-hexahydro-2'H,3H-spiro[furan-2,3'-isoquinolin]-7'-yl butanoate [ACD/IUPAC Name]
Butanoate de (2S,4'S,7'S)-2'-(3-{(2R,5S,8S,17R,20S,23R,26R)-11,14-bis(2-amino-2-oxoéthyl)-5,20-bis[(1R)-1-hydroxyéthyl]-17,23-diisobutyl-8-méthyl-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,1 6,19,22,25-nonaazacycloheptacosan-2-yl}propyl)-5'-chloro-4',7'-diméthyl-6',8'-dioxo-4,4',5,6',7',8'-hexahydro-2'H,3H-spiro[furan-2,3'-isoquinolin]-7'-yle [French] [ACD/IUPAC Name]
Butanoic acid, (2S,4'S,7'S)-2'-[3-[(2R,5S,8S,17R,20S,23R,26R)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1, 4,7,10,13,16,19,22,25-nonaazacycloheptacos-2-yl]propyl]-5'-chloro-4,4',5,6',7',8'-hexahydro-4',7'-dimethyl-6',8'-dioxospiro[furan-2(3H),3'(2'H)-isoquinolin]-7'-yl ester [ACD/Index Name]
chlorofusin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1573.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 274.7±6.0 kJ/mol
Flash Point: 905.2±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 346.1±0.4 cm3
#H bond acceptors: 30
#H bond donors: 15
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.65
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 42.65
Polar Surface Area: 461 Å2
Polarizability: 137.2±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 1031.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement