ChemSpider 2D Image | (1R)-4-O-Acetyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxo-2,4,6,8-decatetraenoyl}-2,6-dideoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-m ethyl-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 | C46H42ClNO18

(1R)-4-O-Acetyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxo-2,4,6,8-decatetraenoyl}-2,6-dideoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-m ethyl-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 FormulaC46H42ClNO18
  • Average mass932.275 Da
  • Monoisotopic mass931.209045 Da
  • ChemSpider ID26328945

  • 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)-10-[(8-chlor-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxo-2,4,6,8-decatetraenoyl}-2,6-didesoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-m ;ethyl-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-Acetyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxo-2,4,6,8-decatetraenoyl}-2,6-dideoxy-1-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-5-m ;ethyl-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-Acétyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromén-3-yl)amino]-10-oxo-2,4,6,8-decatetraenoyl}-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)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-1-benzopyran-3-yl)amino]-1,10-dioxo-2,4,6,8-decatetraen-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]-, 4-acetate, (1R)- [ACD/Index Name]
301845-97-6 [RN]
Simocyclinone D8
SM8

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1161.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.8±3.0 kJ/mol
Flash Point: 656.5±34.3 °C
Index of Refraction: 1.737
Molar Refractivity: 223.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 453.43
ACD/KOC (pH 5.5): 1388.56
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 5.94
Polar Surface Area: 306 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 99.2±5.0 dyne/cm
Molar Volume: 557.2±5.0 cm3

Click to predict properties on the Chemicalize site


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