ChemSpider 2D Image | (2S,3S,4R)-2-{[(2S,3S)-3-Amino-2-({(2R,3R)-3-hydroxy-2-[({[(4Z)-3-hydroxy-6,8-dimethyl-4-nonenoyl]amino}acetyl)amino]butanoyl}amino)butanoyl]amino}-N-[(3S,6R,9S,12S,18R,21R,22R)-9-[(1R)-1-hydroxyethyl ]-6-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-12-isobutyl-18-(methoxymethyl)-3,4,10,22-tetramethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-3,4-dimethylpentanediamide ( non-preferred name) | C63H103N13O20

(2S,3S,4R)-2-{[(2S,3S)-3-Amino-2-({(2R,3R)-3-hydroxy-2-[({[(4Z)-3-hydroxy-6,8-dimethyl-4-nonenoyl]amino}acetyl)amino]butanoyl}amino)butanoyl]amino}-N-[(3S,6R,9S,12S,18R,21R,22R)-9-[(1R)-1-hydroxyethyl ]-6-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-12-isobutyl-18-(methoxymethyl)-3,4,10,22-tetramethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-3,4-dimethylpentanediamide ( non-preferred name)

  • Molecular FormulaC63H103N13O20
  • Average mass1362.567 Da
  • Monoisotopic mass1361.744263 Da
  • ChemSpider ID35517028

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(2S,3S,4R)-2-{[(2S,3S)-3-Amino-2-({(2R,3R)-3-hydroxy-2-[({[(4Z)-3-hydroxy-6,8-dimethyl-4-nonenoyl]amino}acetyl)amino]butanoyl}amino)butanoyl]amino}-N-[(3S,6R,9S,12S,18R,21R,22R)-9-[(1R)-1-hydroxyethyl ]-6-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-12-isobutyl-18-(methoxymethyl)-3,4,10,22-tetramethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-3,4-dimethylpentandiamid (no n-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4R)-2-{[(2S,3S)-3-Amino-2-({(2R,3R)-3-hydroxy-2-[({[(4Z)-3-hydroxy-6,8-dimethyl-4-nonenoyl]amino}acetyl)amino]butanoyl}amino)butanoyl]amino}-N-[(3S,6R,9S,12S,18R,21R,22R)-9-[(1R)-1-hydroxyethyl ]-6-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-12-isobutyl-18-(methoxymethyl)-3,4,10,22-tetramethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-3,4-dimethylpentanediamide ( non-preferred name) [ACD/IUPAC Name]
(2S,3S,4R)-2-{[(2S,3S)-3-Amino-2-({(2R,3R)-3-hydroxy-2-[(2-{[(4Z)-3-hydroxy-6,8-diméthyl-4-nonenoyl]amino}acétyl)amino]butanoyl}amino)butanoyl]amino}-N-[(3S,6R,9S,12S,18R,21R,22R)-9-[(1R)-1-hydroxyéth yl]-6-[(R)-(4-hydroxyphényl)(méthoxy)méthyl]-12-isobutyl-18-(méthoxyméthyl)-3,4,10,22-tétraméthyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-3,4-diméthylpentanediamide (non-preferred name) [French] [ACD/IUPAC Name]
D-Allothreoninamide, N-[(4Z)-3-hydroxy-6,8-dimethyl-1-oxo-4-nonen-1-yl]glycyl-N-[(1S,2S)-2-amino-1-[[[(1S,2S,3R)-4-amino-1-[[[(3S,6R,9S,12S,18R,21R,22R)-9-[(1R)-1-hydroxyethyl]-6-[(R)-(4-hydroxyphenyl )methoxymethyl]-18-(methoxymethyl)-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocos-21-yl]amino]carbonyl]-2,3-dimethyl-4-oxobutyl]amino]carb onyl]propyl]- [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: 1618.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 265.9±3.0 kJ/mol
Flash Point: 932.9±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 348.9±0.4 cm3
#H bond acceptors: 33
#H bond donors: 17
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -2.62
ACD/LogD (pH 5.5): -5.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 497 Å2
Polarizability: 138.3±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 1042.1±5.0 cm3

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