ChemSpider 2D Image | (1S,3R,7S,8S,8aR)-8-{2-[(4R,6R)-3-(3-Methoxybenzyl)-4-(2-methoxy-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 | C34H47NO7

(1S,3R,7S,8S,8aR)-8-{2-[(4R,6R)-3-(3-Methoxybenzyl)-4-(2-methoxy-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

  • Molecular FormulaC34H47NO7
  • Average mass581.740 Da
  • Monoisotopic mass581.335266 Da
  • ChemSpider ID23172694

  • 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-(3-Methoxybenzyl)-4-(2-methoxy-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-(3-Methoxybenzyl)-4-(2-methoxy-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,7S,8S,8aR)-8-{2-[(4R,6R)-3-(3-methoxybenzyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-oxazinan-6-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
(2S)-2-Méthylbutanoate de (1S,3R,7S,8S,8aR)-8-{2-[(4R,6R)-3-(3-méthoxybenzyl)-4-(2-méthoxy-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]
2H-1,3-Oxazine-4-acetic acid, 6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthalenyl]ethyl]tetrahydro-3-[(3-methoxyphenyl)methyl]-2-oxo-, methyl ester , (4R,6R)- [ACD/Index Name]
2H-1,3-oxazine-4-acetic acid, 6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-8-[[(2S)-2-methyl-1-oxobutyl]oxy]-1-naphthalenyl]ethyl]tetrahydro-3-[(3-methoxyphenyl)methyl]-2-oxo-, methyl ester, (4R,6R)-
(S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-{2-[(1R,5R)-3-(3-methoxy-benzyl)-4-methoxycarbonylmethyl-2-oxo-[1,3]oxazinan-6-yl]-ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CHEMBL312606
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL312606/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.1±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 97549.90
ACD/KOC (pH 5.5): 129678.45
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 97549.90
ACD/KOC (pH 7.4): 129678.45
Polar Surface Area: 91 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 500.6±5.0 cm3

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