ChemSpider 2D Image | (1R,4R,5R,8R)-9-Formyl-2-({[(2R,6S,7R)-6-hydroxy-4-(4-methoxybenzyl)-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 acid | C34H47NO7

(1R,4R,5R,8R)-9-Formyl-2-({[(2R,6S,7R)-6-hydroxy-4-(4-methoxybenzyl)-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 acid

  • Molecular FormulaC34H47NO7
  • Average mass581.740 Da
  • Monoisotopic mass581.335266 Da
  • ChemSpider ID437294

  • 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-(4-methoxybenzyl)-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-(4-methoxybenzyl)-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 acid [ACD/IUPAC Name]
(3aR,4aR,7R,7aR)-4-formyl-8a-({[(2R,6S,7R)-6-hydroxy-4-(4-methoxybenzyl)-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-(4-méthoxybenzyl)-2-méthyl-1,4-oxazépan-7-yl]oxy}méthyl)-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
(5R,9R)-8-({(6S,2R,7R)-6-Hydroxy-4-[(4-methoxyphenyl)methyl]-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-(4-methoxybenzyl)-2-methyl-(2R,6S,7R)-1,4-oxazepan-7-yloxymethyl]-10-isopropyl-5-methyl-(5R,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

AIDS159579 [DBID]
AIDS-159579 [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: 695.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 158.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 39.92
ACD/KOC (pH 5.5): 105.30
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 18.81
Polar Surface Area: 106 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 462.8±5.0 cm3

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