ChemSpider 2D Image | (2S,3S,4R)-2-{[(2S,3R)-3-Amino-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]amino}acetyl)amino]-3-hydroxybutanoyl}amino)butanoyl]amino}-N-[(3R,4R,7R,13S,19R,25aS)-16-[(1R)-1 -hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-y l]-3,4-dimethylpentanediamide | C66H105N13O21

(2S,3S,4R)-2-{[(2S,3R)-3-Amino-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]amino}acetyl)amino]-3-hydroxybutanoyl}amino)butanoyl]amino}-N-[(3R,4R,7R,13S,19R,25aS)-16-[(1R)-1 -hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-y l]-3,4-dimethylpentanediamide

  • Molecular FormulaC66H105N13O21
  • Average mass1416.614 Da
  • Monoisotopic mass1415.754761 Da
  • ChemSpider ID10480906

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 19 defined stereocentres

More details:

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

(2S,3S,4R)-2-{[(2S,3R)-3-Amino-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]amino}acetyl)amino]-3-hydroxybutanoyl}amino)butanoyl]amino}-N-[(3R,4R,7R,13S,19R,25aS)-16-[(1R)-1 -hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-y l]-3,4-dimethylpentandiamid [German] [ACD/IUPAC Name]
(2S,3S,4R)-2-{[(2S,3R)-3-Amino-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6-decadienoyl]amino}acetyl)amino]-3-hydroxybutanoyl}amino)butanoyl]amino}-N-[(3R,4R,7R,13S,19R,25aS)-16-[(1R)-1 -hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-y l]-3,4-dimethylpentanediamide [ACD/IUPAC Name]
(2S,3S,4R)-2-{[(2S,3R)-3-Amino-2-({(2S,3R)-2-[(2-{[(4Z,6E)-2,3-dihydroxy-2,6,8-triméthyl-4,6-decadienoyl]amino}acétyl)amino]-3-hydroxybutanoyl}amino)butanoyl]amino}-N-[(3R,4R,7R,13S,19R,25aS)-16-[(1R) -1-hydroxyéthyl]-19-[(R)-(4-hydroxyphényl)(méthoxy)méthyl]-3-isopropyl-7-(méthoxyméthyl)-13,15-diméthyl-1,5,8,11,14,17,20-heptaoxotétracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4 -yl]-3,4-diméthylpentanediamide [French] [ACD/IUPAC Name]
L-Threoninamide, N-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-1-oxo-4,6-decadien-1-yl]glycyl-N-[(1S,2R)-2-amino-1-[[[(1S,2S,3R)-4-amino-2,3-dimethyl-4-oxo-1-[[[(3R,4R,7R,13S,19R,25aS)-tetracosahydro-16-[( 1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)methoxymethyl]-7-(methoxymethyl)-13,15-dimethyl-3-(1-methylethyl)-1,5,8,11,14,17,20-heptaoxopyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-yl]ami no]carbonyl]butyl]amino]carbonyl]propyl]- [ACD/Index Name]
papuamide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1674.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 277.3±3.0 kJ/mol
Flash Point: 966.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 362.0±0.4 cm3
#H bond acceptors: 34
#H bond donors: 18
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -4.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 518 Å2
Polarizability: 143.5±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 1060.9±5.0 cm3

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