ChemSpider 2D Image | Methyl (1R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,22,24-tetrahydroxy-1,12,21-trimethyl-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),8,10,12,14,18-octaene -13-carboxylate | C30H29NO10

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

  • Molecular FormulaC30H29NO10
  • Average mass563.552 Da
  • Monoisotopic mass563.179138 Da
  • ChemSpider ID2497016

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,21R,22S,23R,24R)-23-(Diméthylamino)-4,8,22,24-tétrahydroxy-1,12,21-triméthyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,10,12,14,18-octaène-13-car 
boxylate de méthyle [French] [ACD/IUPAC Name]
2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylic acid, 4-(dimethylamino)-3,4,5,6,9,16-hexahydro-3,5,8,10-tetrahydroxy-2,6,13-trimethyl-9,16-dioxo-, methyl ester, (2R,3S,4R,5R,6R)- [ACD/Index Name]
Methyl (1R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,22,24-tetrahydroxy-1,12,21-trimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,10,12,14,18-octaene -13-carboxylate [ACD/IUPAC Name]
Methyl-(1R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,22,24-tetrahydroxy-1,12,21-trimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,10,12,14,18-octaen- 13-carboxylat [German] [ACD/IUPAC Name]

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

NCGC00013867 [DBID]
NCIStruc1_000197 [DBID]
NCIStruc2_001722 [DBID]
NSC-82892 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 830.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.5±3.0 kJ/mol
Flash Point: 455.9±34.3 °C
Index of Refraction: 1.734
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 69.09
ACD/KOC (pH 5.5): 191.58
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 22.31
ACD/KOC (pH 7.4): 61.85
Polar Surface Area: 163 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 89.0±5.0 dyne/cm
Molar Volume: 357.4±5.0 cm3

Click to predict properties on the Chemicalize site


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