ChemSpider 2D Image | (1R,4R,5R,8R)-9-Formyl-2-[({(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepan-7-yl}oxy)methyl]-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic ac id | C31H45N3O6

(1R,4R,5R,8R)-9-Formyl-2-[({(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepan-7-yl}oxy)methyl]-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic ac id

  • Molecular FormulaC31H45N3O6
  • Average mass555.706 Da
  • Monoisotopic mass555.330811 Da
  • ChemSpider ID437298

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(1R,4R,5R,8R)-9-Formyl-2-[({(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepan-7-yl}oxy)methyl]-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R,8R)-9-Formyl-2-[({(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepan-7-yl}oxy)methyl]-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic ac 
id [ACD/IUPAC Name]
(3aR,4aR,7R,7aR)-4-formyl-8a-[({(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepan-7-yl}oxy)methyl]-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-8a-[[[(2R,6S,7R)-hexahydro-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepin-7-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl- 3-(1-methylethyl)-, (3aR,4aR,7R,7aR)- [ACD/Index Name]
1,4-methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-8a-[[[(2R,6S,7R)-hexahydro-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepin-7-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (3aR,4aR,7R,7aR)-
Acide (1R,4R,5R,8R)-9-formyl-2-[({(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)éthyl]-2-méthyl-1,4-oxazépan-7-yl}oxy)méthyl]-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxy lique [French] [ACD/IUPAC Name]
(5R,9R)-8-{[(6S,2R,7R)-6-Hydroxy-4-(2-imidazol-2-ylethyl)-2-methyl(1,4-oxazaperhydroepin-7-yloxy)]methyl}-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid
1-formyl-8-[6-hydroxy-4-[2-(1H-2-imidazolyl)ethyl]-2-methyl-(2R,6S,7R)-1,4-oxazepan-7-yloxymethyl]-10-isopropyl-5-methyl-(2R,5R,6R,9R)-tetracyclo[7.4.0.02,6.08,12]tridec-10-ene-9-carboxylic acid

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

AIDS159583 [DBID]
AIDS-159583 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 747.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.0±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 148.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.21
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 10.82
Polar Surface Area: 125 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 430.2±5.0 cm3

Click to predict properties on the Chemicalize site


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