ChemSpider 2D Image | 21,24,28-Triacetoxy-7-methoxy-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.0~2,4~.0~2,8~.0~4,15~.0~18,27~.0~20,25~]nonacosa-1(29),6,17,20,22,24,27-heptaene-9,13-diyne-6-carboxylic acid | C35H25NO12

21,24,28-Triacetoxy-7-methoxy-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,17,20,22,24,27-heptaene-9,13-diyne-6-carboxylic acid

  • Molecular FormulaC35H25NO12
  • Average mass651.573 Da
  • Monoisotopic mass651.137695 Da
  • ChemSpider ID2339260

More details:

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

21,24,28-Triacetoxy-7-methoxy-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,17,20,22,24,27-heptaen-9,13-diin-6-carbonsäure [German] [ACD/IUPAC Name]
21,24,28-Triacetoxy-7-methoxy-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,17,20,22,24,27-heptaene-9,13-diyne-6-carboxylic acid [ACD/IUPAC Name]
4a,14a-Epoxy-4,14-[1,5]hexaynonaphtho[2,3-c]phenanthridine-2-carboxylic acid, 6,8,11-tris(acetyloxy)-1,4,7,12,13,14-hexahydro-3-methoxy-7,12-dioxo- [ACD/Index Name]
Acide 21,24,28-triacétoxy-7-méthoxy-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,17,20,22,24,27-heptaène-9,13-diyne-6-carboxylique [French] [ACD/IUPAC Name]
(1S-(1R*,4S*,4aS*,14R*,14aR*))-6,8,11-Tris(acetyloxy)-1,4,7,12,13,14-hexahydro-3-methoxy-1-methyl-7,12-dioxo-4a,14a-epoxy-4,14-(3)hexene(1,5)diynonaphtho(2,3-c)phenanthridine-2-carboxylic acid
124425-50-9 [RN]
4a,14a-Epoxy-4,14-(3)hexene(1,5)diynonaphtho(2,3-c)phenanthridine-2-carboxylic acid, 6,8,11-tris(acetyloxy)-1,4,7,12,13,14-hexahydro-3-methoxy-1-methyl-7,12-dioxo-, (1S-(1R*,4S*,4aS*,14R*,14aR*))-
Triacetyldynemicin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 946.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.3±3.0 kJ/mol
Flash Point: 526.2±34.3 °C
Index of Refraction: 1.712
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 13.45
ACD/KOC (pH 5.5): 91.98
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.58
Polar Surface Area: 184 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 89.9±5.0 dyne/cm
Molar Volume: 402.8±5.0 cm3

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