ChemSpider 2D Image | (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-Diacetoxy-6-(3-furyl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~.0~8,10~]henicos-16-yl phenylac etate | C38H44O12

(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-Diacetoxy-6-(3-furyl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicos-16-yl phenylac etate

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID26344319

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-Diacetoxy-6-(3-furyl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicos-16-yl phenylac etate [ACD/IUPAC Name]
(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-Diacetoxy-6-(3-furyl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicos-16-yl-phenylac etat [German] [ACD/IUPAC Name]
Benzeneacetic acid, (3R,4R,4aR,6R,6aS,6bS,7aR,9S,9aR,10R,11aR,11bS,12S,14R)-10,14-bis(acetyloxy)-9-(3-furanyl)dodecahydro-6,12-dihydroxy-4,6a,9a-trimethyl-11-oxo-3H-4,11b-propano-1H-oxireno[1',5']cycl openta[1',2':5,6]naphtho[1,2-c]pyran-3-yl ester [ACD/Index Name]
Phénylacétate de (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-diacétoxy-6-(3-furyl)-12,19-dihydroxy-5,11,15-triméthyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]hénic os-16-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 788.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 430.5±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 173.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.34
ACD/KOC (pH 5.5): 678.07
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.34
ACD/KOC (pH 7.4): 678.07
Polar Surface Area: 171 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 492.1±5.0 cm3

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