ChemSpider 2D Image | (1R,4R,5R,8R,9S)-9-Formyl-13-isopropyl-2-({[(2R,6S,7R)-6-methoxy-4-(4-methoxyphenyl)-7-methyl-1,4-oxazepan-2-yl]oxy}methyl)-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C34H47NO7

(1R,4R,5R,8R,9S)-9-Formyl-13-isopropyl-2-({[(2R,6S,7R)-6-methoxy-4-(4-methoxyphenyl)-7-methyl-1,4-oxazepan-2-yl]oxy}methyl)-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 ID8407444

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1R,4R,5R,8R,9S)-9-Formyl-13-isopropyl-2-({[(2R,6S,7R)-6-methoxy-4-(4-methoxyphenyl)-7-methyl-1,4-oxazepan-2-yl]oxy}methyl)-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R,8R,9S)-9-Formyl-13-isopropyl-2-({[(2R,6S,7R)-6-methoxy-4-(4-methoxyphenyl)-7-methyl-1,4-oxazepan-2-yl]oxy}methyl)-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-8a-[[[(2R,6S,7R)-hexahydro-6-methoxy-4-(4-methoxyphenyl)-7-methyl-1,4-oxazepin-2-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methy lethyl)-, (3aR,4S,4aR,7R,7aR)- [ACD/Index Name]
Acide (1R,4R,5R,8R,9S)-9-formyl-13-isopropyl-2-({[(2R,6S,7R)-6-méthoxy-4-(4-méthoxyphényl)-7-méthyl-1,4-oxazépan-2-yl]oxy}méthyl)-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 375.0±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 158.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 84.19
ACD/KOC (pH 5.5): 275.60
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 6.14
Polar Surface Area: 95 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 471.5±5.0 cm3

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