ChemSpider 2D Image | Methyl (1R,10S,12S,13R,21S,22R,23S,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0~2,19~.0~5,18~.0~7,16~.0~9,14~]pentacosa-2,4,7(16),8,14,18- hexaene-13-carboxylate | C29H31NO12

Methyl (1R,10S,12S,13R,21S,22R,23S,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18- hexaene-13-carboxylate

  • Molecular FormulaC29H31NO12
  • Average mass585.556 Da
  • Monoisotopic mass585.184631 Da
  • ChemSpider ID2497025

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,10S,12S,13R,21S,22R,23S,24S)-23-(Diméthylamino)-4,8,10,12,22,24-hexahydroxy-1,12-diméthyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaène
 -13-carboxylate de méthyle [French] [ACD/IUPAC Name]
2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylic acid, 4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,11,13-hexahydroxy-6,13-dimethyl-9,16-dioxo-, methyl ester, (2S,3R,4S,5S,6R,11S,1 3S,14R)- [ACD/Index Name]
Methyl (1R,10S,12S,13R,21S,22R,23S,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18- ;hexaene-13-carboxylate [ACD/IUPAC Name]
Methyl-(1R,10S,12S,13R,21S,22R,23S,24S)-23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18- ;hexaen-13-carboxylat [German] [ACD/IUPAC Name]

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

NCGC00013901 [DBID]
NSC-86005 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 875.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.4±3.0 kJ/mol
Flash Point: 483.5±34.3 °C
Index of Refraction: 1.734
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 204 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 101.2±5.0 dyne/cm
Molar Volume: 350.5±5.0 cm3

Click to predict properties on the Chemicalize site


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