ChemSpider 2D Image | (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE | C34H48N2O7

(1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE

  • Molecular FormulaC34H48N2O7
  • Average mass596.754 Da
  • Monoisotopic mass596.346130 Da
  • ChemSpider ID395777

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,7S,8S,8aR)-8-(2-{(4R,6R)-3-(4-Hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1S,3R,7S,8S,8aR)-8-(2-{(4R,6R)-3-(4-Hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE
(2S)-2-Méthylbutanoate de (1S,3R,7S,8S,8aR)-8-(2-{(4R,6R)-3-(4-hydroxy-3-méthoxybenzyl)-4-[2-(méthylamino)-2-oxoéthyl]-2-oxo-1,3-oxazinan-6-yl}éthyl)-3,7-diméthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
(S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER
Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(4R,6R)-tetrahydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[2-(methylamino)-2-oxoethyl]-2-oxo-2H-1,3-oxazin-6-yl]e thyl]-1-naphthalenyl ester, (2S)- [ACD/Index Name]
AB8
CHEMBL82235
LFA878

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

Density: 1.2±0.1 g/cm3
Boiling Point: 799.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 437.5±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 164.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5524.12
ACD/KOC (pH 5.5): 16607.27
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5504.54
ACD/KOC (pH 7.4): 16548.43
Polar Surface Area: 114 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 498.8±5.0 cm3

Click to predict properties on the Chemicalize site


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