Found 1 result

Search term: ZVNBOAPOSZBINF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S)-2-(Benzyloxy)-3-[(4aR,6S,7aS,8aR,9S,12R,13aS,14aR,15aS)-6,9-dimethyl-2,3,4a,5,6,7,7a,8a,9,12,13a,14,14a,15a-tetradecahydro-1H-oxepino[2',3':5,6]pyrano[3,2-b]pyrano[2,3-g]oxocin-12-yl]propyl aceta te | C31H44O7

(2S)-2-(Benzyloxy)-3-[(4aR,6S,7aS,8aR,9S,12R,13aS,14aR,15aS)-6,9-dimethyl-2,3,4a,5,6,7,7a,8a,9,12,13a,14,14a,15a-tetradecahydro-1H-oxepino[2',3':5,6]pyrano[3,2-b]pyrano[2,3-g]oxocin-12-yl]propyl aceta te

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID9447526

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S)-2-(Benzyloxy)-3-[(4aR,6S,7aS,8aR,9S,12R,13aS,14aR,15aS)-6,9-dimethyl-2,3,4a,5,6,7,7a,8a,9,12,13a,14,14a,15a-tetradecahydro-1H-oxepino[2',3':5,6]pyrano[3,2-b]pyrano[2,3-g]oxocin-12-yl]propyl aceta te [ACD/IUPAC Name]
(2S)-2-(Benzyloxy)-3-[(4aR,6S,7aS,8aR,9S,12R,13aS,14aR,15aS)-6,9-dimethyl-2,3,4a,5,6,7,7a,8a,9,12,13a,14,14a,15a-tetradecahydro-1H-oxepino[2',3':5,6]pyrano[3,2-b]pyrano[2,3-g]oxocin-12-yl]propyl-aceta t [German] [ACD/IUPAC Name]
1H-Oxepino[2',3':5,6]pyrano[3,2-b]pyrano[2,3-g]oxocin-12-propanol, 2,3,4a,5,6,7,7a,8a,9,12,13a,14,14a,15a-tetradecahydro-6,9-dimethyl-β-(phenylmethoxy)-, acetate, (βS,4aR,6S,7aS,8aR,9S,12R,13aS, 14aR,15aS)- [ACD/Index Name]
Acétate de (2S)-2-(benzyloxy)-3-[(4aR,6S,7aS,8aR,9S,12R,13aS,14aR,15aS)-6,9-diméthyl-2,3,4a,5,6,7,7a,8a,9,12,13a,14,14a,15a-tétradécahydro-1H-oxépino[2',3':5,6]pyrano[3,2-b]pyrano[2,3-g]oxocin-12-yl]p ropyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 264.2±31.5 °C
Index of Refraction: 1.502
Molar Refractivity: 143.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2817.16
ACD/KOC (pH 5.5): 10255.81
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2817.16
ACD/KOC (pH 7.4): 10255.81
Polar Surface Area: 72 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 487.6±3.0 cm3

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