ChemSpider 2D Image | 2-Methyl-2-propanyl [(4S,6Z,9S,14aR)-9-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxazacyclododecin-4-yl]acetate | C30H42N2O7

2-Methyl-2-propanyl [(4S,6Z,9S,14aR)-9-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxazacyclododecin-4-yl]acetate

  • Molecular FormulaC30H42N2O7
  • Average mass542.664 Da
  • Monoisotopic mass542.299194 Da
  • ChemSpider ID26395480

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(4S,6Z,9S,14aR)-9-(2-{[(2R)-1-Hydroxy-3-phényl-2-propanyl]amino}-2-oxoéthyl)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-décahydro-1H-pyrrolo[2,1-c][1,4]oxazacyclododécin-4-yl]acétate de 2-méthyl-2-propanyl e [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-c][1,4]oxaazacyclododecine-4-acetic acid, 3,4,5,8,9,10,12,13,14,14a-decahydro-9-[2-[[(1R)-2-hydroxy-1-(phenylmethyl)ethyl]amino]-2-oxoethyl]-3,10-dioxo-, 1,1-dimethylethyl ester, (4S,6Z ,9S,14aR)- [ACD/Index Name]
2-Methyl-2-propanyl [(4S,6Z,9S,14aR)-9-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxazacyclododecin-4-yl]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(4S,6Z,9S,14aR)-9-(2-{[(2R)-1-hydroxy-3-phenyl-2-propanyl]amino}-2-oxoethyl)-3,10-dioxo-3,4,5,8,9,10,12,13,14,14a-decahydro-1H-pyrrolo[2,1-c][1,4]oxazacyclododecin-4-yl]acetat [German] [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: 782.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 427.0±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.62
ACD/KOC (pH 5.5): 649.30
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.62
ACD/KOC (pH 7.4): 649.30
Polar Surface Area: 122 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 449.9±5.0 cm3

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