ChemSpider 2D Image | (1R)-4-O-Acetyl-1,5-anhydro-3-O-[(2E,4E,6E,8E)-9-carboxy-2,4,6,8-nonatetraenoyl]-2,6-dideoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0~1,10~.0~2,7~
.0~12,17~]nonadeca-4,12,14,16-tetraen-14-yl]-D-arabino-hexitol | C37H38O15

(1R)-4-O-Acetyl-1,5-anhydro-3-O-[(2E,4E,6E,8E)-9-carboxy-2,4,6,8-nonatetraenoyl]-2,6-dideoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7 .012,17]nonadeca-4,12,14,16-tetraen-14-yl]-D-arabino-hexitol

  • Molecular FormulaC37H38O15
  • Average mass722.689 Da
  • Monoisotopic mass722.221069 Da
  • ChemSpider ID26328951
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R)-4-O-Acetyl-1,5-anhydro-3-O-[(2E,4E,6E,8E)-9-carboxy-2,4,6,8-nonatetraenoyl]-2,6-dideoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7 .012,17]nonadeca-4,12,14,16-tetraen-14-yl]-D-arabino-hexitol [ACD/IUPAC Name]
(1R)-4-O-Acetyl-1,5-anhydro-3-O-[(2E,4E,6E,8E)-9-carboxy-2,4,6,8-nonatetraenoyl]-2,6-didesoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7 .012,17]nonadeca-4,12,14,16-tetraen-14-yl]-D-arabino-hexitol [German] [ACD/IUPAC Name]
(1R)-4-O-Acétyl-1,5-anhydro-3-O-[(2E,4E,6E,8E)-9-carboxy-2,4,6,8-nonatetraenoyl]-2,6-didésoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-méthyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7 .012,17]nonadéca-4,12,14,16-tétraén-14-yl]-D-arabino-hexitol [French] [ACD/IUPAC Name]
D-arabino-Hexitol, 1,5-anhydro-3-O-[(2E,4E,6E,8E)-9-carboxy-1-oxo-2,4,6,8-nonatetraen-1-yl]-2,6-dideoxy-1-C-[(4aR,6S,6aS,7S,12aS,12bR)-1,4,4a,5,6,7,12,12b-octahydro-4a,6,7,8,12b-pentahydroxy-3-methyl- 1,12-dioxo-6a,12a-epoxybenz[a]anthracen-9-yl]-, acetate, (1R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 974.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.7±3.0 kJ/mol
Flash Point: 304.7±27.8 °C
Index of Refraction: 1.690
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 153.37
ACD/KOC (pH 5.5): 561.23
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 8.41
Polar Surface Area: 247 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 87.6±5.0 dyne/cm
Molar Volume: 460.7±5.0 cm3

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