ChemSpider 2D Image | (2S,3S,4R)-N-{(3R,4R,7R,13S,16S,19R,24S,25aS)-24-Chloro-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-19-[(R)-methoxy(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]ox y}phenyl)methyl]-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-yl}-2-{[(2Z)-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4, 6-decadienoyl]amino}acetyl)amino]-3-hydroxyb | C72H111ClN12O25

(2S,3S,4R)-N-{(3R,4R,7R,13S,16S,19R,24S,25aS)-24-Chloro-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-19-[(R)-methoxy(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]ox y}phenyl)methyl]-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-yl}-2-{[(2Z)-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4, 6-decadienoyl]amino}acetyl)amino]-3-hydroxyb

  • Molecular FormulaC72H111ClN12O25
  • Average mass1580.170 Da
  • Monoisotopic mass1578.747192 Da
  • ChemSpider ID29213836

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 23 defined stereocentres

More details:

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

(2S,3S,4R)-N-{(3R,4R,7R,13S,16S,19R,24S,25aS)-24-Chlor-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-19-[(R)-methoxy(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy }phenyl)methyl]-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-yl}-2-{[(2Z)-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4,6 -decadienoyl]amino}acetyl)amino]-3-hydroxybu [German] [ACD/IUPAC Name]
(2S,3S,4R)-N-{(3R,4R,7R,13S,16S,19R,24S,25aS)-24-Chloro-16-[(1R)-1-hydroxyethyl]-3-isopropyl-7-(methoxymethyl)-19-[(R)-methoxy(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]ox y}phenyl)methyl]-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxotetracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-yl}-2-{[(2Z)-2-({(2S,3R)-2-[({[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-4, 6-decadienoyl]amino}acetyl)amino]-3-hydroxyb [ACD/IUPAC Name]
(2S,3S,4R)-N-{(3R,4R,7R,13S,16S,19R,24S,25aS)-24-Chloro-16-[(1R)-1-hydroxyéthyl]-3-isopropyl-7-(méthoxyméthyl)-19-[(R)-méthoxy(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]ox y}phényl)méthyl]-13,15-diméthyl-1,5,8,11,14,17,20-heptaoxotétracosahydropyrido[2,1-c][1,4,7,10,13,16,19]oxahexaazacyclodocosin-4-yl}-2-{[(2Z)-2-({(2S,3R)-2-[(2-{[(4Z,6E)-2,3-dihydroxy-2,6,8-triméthyl- 4,6-decadienoyl]amino}acétyl)amino]-3-hydrox [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-[(1Z)-1-[[[(1S,2S,3R)-4-amino-1-[[[(3R,4R,7R,13S,16S,19R,24S,25aS)-24-chloro-19-[(R)-[4-[(6-deoxy-α-L-man nopyranosyl)oxy]phenyl]methoxymethyl]tetracosahydro-16-[(1R)-1-hydroxyethyl]-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]oxahexaazacycl odocosin-4-yl]amino]carbonyl]-2,3-dimethyl-4 [ACD/Index Name]
mirabamide B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1756.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 294.7±3.0 kJ/mol
Flash Point: 1016.3±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 395.1±0.4 cm3
#H bond acceptors: 37
#H bond donors: 18
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -2.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 550 Å2
Polarizability: 156.6±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 1146.2±5.0 cm3

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