ChemSpider 2D Image | (5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-3-O-{(2E)-4-[(2-h ydroxy-5-oxo-1-cyclopenten-1-yl)amino]-4-oxo-2-butenoyl}-5-isopropyl-4-methyl-alpha-D-threo-pentopyranose | C44H65NO13

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

  • Molecular FormulaC44H65NO13
  • Average mass815.986 Da
  • Monoisotopic mass815.445618 Da
  • ChemSpider ID21249786

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-3-O-{(2E)-4-[(2-h ;ydroxy-5-oxo-1-cyclopenten-1-yl)amino]-4-oxo-2-butenoyl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose [ACD/IUPAC Name]
(5R)-2,4-Didesoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-3-O-{(2E)-4-[(2- ;hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-4-oxo-2-butenoyl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose [German] [ACD/IUPAC Name]
(5R)-2,4-Didésoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-diméthoxy-7,9,11,13-tétraméthyl-16-oxooxacyclohexadéca-4,6,12,14-tétraén-2-yl]-2-pentanyl}-3-O-{(2E)-4-[(2- ;hydroxy-5-oxo-1-cyclopentén-1-yl)amino]-4-oxo-2-butenoyl}-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-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1-met hylbutyl]-3-O-[(2E)-4-[(2-hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-1,4-dioxo-2-buten-1-yl]-4-methyl-5-C-(1-methylethyl)-, (5R)- [ACD/Index Name]
80112-34-1 [RN]
88899-56-3 [RN]
Bafilomycin B1
Setamycin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 939.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.1±6.0 kJ/mol
Flash Point: 521.9±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 216.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 18.13
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 85.9±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 667.2±5.0 cm3

Click to predict properties on the Chemicalize site


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