ChemSpider 2D Image | (2R)-2-{(3S,13S,16as,17ar,17bs)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-e | C39H64N6O7

(2R)-2-{(3S,13S,16as,17ar,17bs)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-e

  • Molecular FormulaC39H64N6O7
  • Average mass728.961 Da
  • Monoisotopic mass728.483643 Da
  • ChemSpider ID25058695

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-2-{(3S,13S,16as,17ar,17bs)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-e
(2R)-N-Allyl-2-[(3S,13S,16aS,17aR,17bS)-13-({[(2S)-1-(4,4-dimethyl-2,6-dioxo-1-piperidinyl)-3,3-dimethyl-2-butanyl]carbamoyl}amino)-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2 -a][1,4]diazacyclohexadecin-3-yl]-2-hydroxyacetamid [German] [ACD/IUPAC Name]
(2R)-N-Allyl-2-[(3S,13S,16aS,17aR,17bS)-13-({[(2S)-1-(4,4-dimethyl-2,6-dioxo-1-piperidinyl)-3,3-dimethyl-2-butanyl]carbamoyl}amino)-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2 -a][1,4]diazacyclohexadecin-3-yl]-2-hydroxyacetamide [ACD/IUPAC Name]
(2R)-N-Allyl-2-[(3S,13S,16aS,17aR,17bS)-13-({[(2S)-1-(4,4-diméthyl-2,6-dioxo-1-pipéridinyl)-3,3-diméthyl-2-butanyl]carbamoyl}amino)-17,17-diméthyl-1,14-dioxooctadécahydro-2H-cyclopropa[3,4]pyrrolo[1,2 -a][1,4]diazacyclohexadécin-3-yl]-2-hydroxyacétamide [French] [ACD/IUPAC Name]
2H-Cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecine-3-acetamide, 13-[[[[(1S)-1-[(4,4-dimethyl-2,6-dioxo-1-piperidinyl)methyl]-2,2-dimethylpropyl]amino]carbonyl]amino]octadecahydro-α-hydroxy- 17,17-dimethyl-1,14-dioxo-N-2-propen-1-yl-, (αR,3S,13S,16aS,17aR,17bS)- [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: 959.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.5±6.0 kJ/mol
Flash Point: 534.2±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 198.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2329.95
ACD/KOC (pH 5.5): 8946.73
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2329.93
ACD/KOC (pH 7.4): 8946.68
Polar Surface Area: 177 Å2
Polarizability: 78.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 609.2±5.0 cm3

Click to predict properties on the Chemicalize site


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