ChemSpider 2D Image | (5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4-methyl-alpha-D-threo-pentopyranose | C35H58O9

(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose

  • Molecular FormulaC35H58O9
  • Average mass622.830 Da
  • Monoisotopic mass622.408081 Da
  • ChemSpider ID10251049
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


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

(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4- ;methyl-α-D-threo-pentopyranose [ACD/IUPAC Name]
(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose
(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose
(5R)-2,4-Didesoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-5-isopropyl-4 ;-methyl-α-D-threo-pentopyranose [German] [ACD/IUPAC Name]
(5R)-2,4-Didésoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-diméthoxy-7,9,11,13-tétraméthyl-16-oxooxacyclohexadéca-4,6,12,14-tétraén-2-yl]-2-pentanyl}-5-isopropyl-4 ;-méthyl-α-D-thréo-pentopyranose [French] [ACD/IUPAC Name]
α-D-threo-Pentopyranose, 2,4-dideoxy-1-C-[(1S,2R,3S)-2-hydroxy-3-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1- methylbutyl]-4-methyl-5-C-(1-methylethyl)-, (5R)- [ACD/Index Name]
α-D-threo-pentopyranose, 2,4-dideoxy-1-C-[(1S,2R,3S)-2-hydroxy-3-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1-methylbutyl]-4-methyl-5-C-(1-methylethyl)-, (5R)-
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-[(1S,2R,3 S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one
88899-55-2 [RN]
bafilomycin a
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio.79-comp27 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 770.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.8±6.0 kJ/mol
Flash Point: 232.2±26.4 °C
Index of Refraction: 1.535
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 796.57
ACD/KOC (pH 5.5): 4152.40
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 796.57
ACD/KOC (pH 7.4): 4152.37
Polar Surface Area: 135 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 552.3±5.0 cm3

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