ChemSpider 2D Image | (6S,8aR,14S,17S,26bR,29aR)-28-Benzyl-17-[(2S)-2-butanyl]-26b-hydroxy-14-isobutyl-6-isopropyl-2,3,6,7,8a,9,10,11,14,15,17,18,27,28-tetradecahydro-1H-dipyrrolo[2',1':12,13;2'',1'':6,7][1,4,7,10,13,16,19 ]heptaazacyclohenicosino[2,1-a]isoindole-5,8,13,16,19,22,29(20H,26bH,29aH)-heptone | C45H61N7O8

(6S,8aR,14S,17S,26bR,29aR)-28-Benzyl-17-[(2S)-2-butanyl]-26b-hydroxy-14-isobutyl-6-isopropyl-2,3,6,7,8a,9,10,11,14,15,17,18,27,28-tetradecahydro-1H-dipyrrolo[2',1':12,13;2'',1'':6,7][1,4,7,10,13,16,19 ]heptaazacyclohenicosino[2,1-a]isoindole-5,8,13,16,19,22,29(20H,26bH,29aH)-heptone

  • Molecular FormulaC45H61N7O8
  • Average mass828.008 Da
  • Monoisotopic mass827.458191 Da
  • ChemSpider ID129184943

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6S,8aR,14S,17S,26bR,29aR)-28-Benzyl-17-[(2S)-2-butanyl]-26b-hydroxy-14-isobutyl-6-isopropyl-2,3,6,7,8a,9,10,11,14,15,17,18,27,28-tetradecahydro-1H-dipyrrolo[2',1':12,13;2'',1'':6,7][1,4,7,10,13,16,19 ]heptaazacyclohenicosino[2,1-a]isoindol-5,8,13,16,19,22,29(20H,26bH,29aH)-hepton [German] [ACD/IUPAC Name]
(6S,8aR,14S,17S,26bR,29aR)-28-Benzyl-17-[(2S)-2-butanyl]-26b-hydroxy-14-isobutyl-6-isopropyl-2,3,6,7,8a,9,10,11,14,15,17,18,27,28-tetradecahydro-1H-dipyrrolo[2',1':12,13;2'',1'':6,7][1,4,7,10,13,16,19 ]heptaazacyclohenicosino[2,1-a]isoindole-5,8,13,16,19,22,29(20H,26bH,29aH)-heptone [ACD/IUPAC Name]
(6S,8aR,14S,17S,26bR,29aR)-28-Benzyl-17-[(2S)-2-butanyl]-26b-hydroxy-14-isobutyl-6-isopropyl-2,3,6,7,8a,9,10,11,14,15,17,18,27,28-tétradécahydro-1H-dipyrrolo[2',1':12,13;2'',1'':6,7][1,4,7,10,13,16,19 ]heptaazacyclohénicosino[2,1-a]isoindole-5,8,13,16,19,22,29(20H,26bH,29aH)-heptone [French] [ACD/IUPAC Name]
1H-Dipyrrolo[2',1':12,13;2'',1'':6,7][1,4,7,10,13,16,19]heptaazacycloheneicosino[2,1-a]isoindole-5,8,13,16,19,22,29(20H,26bH,29aH)-heptone, 2,3,6,7,8a,9,10,11,14,15,17,18,27,28-tetradecahydro-26b-hydr oxy-6-(1-methylethyl)-17-[(1S)-1-methylpropyl]-14-(2-methylpropyl)-28-(phenylmethyl)-, (6S,8aR,14S,17S,26bR,29aR)- [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: 1120.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.8±3.0 kJ/mol
Flash Point: 631.7±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 224.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.12
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 54.10
Polar Surface Area: 189 Å2
Polarizability: 89.1±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 634.5±5.0 cm3

Click to predict properties on the Chemicalize site


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