ChemSpider 2D Image | Methyl (2R)-acetoxy[(1S,4S,5S,9S,10S,12S,14S,15R,16S,18S,19S,20R,22R)-22-acetoxy-5-(3-furyl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1~15,18~.0~1,10~.0~4,9~.0~ 10,14~.0~16,20~]docos-19-yl]acetate | C33H40O14

Methyl (2R)-acetoxy[(1S,4S,5S,9S,10S,12S,14S,15R,16S,18S,19S,20R,22R)-22-acetoxy-5-(3-furyl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.0 10,14.016,20]docos-19-yl]acetate

  • Molecular FormulaC33H40O14
  • Average mass660.662 Da
  • Monoisotopic mass660.241821 Da
  • ChemSpider ID24668061

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2R)-Acétoxy[(1S,4S,5S,9S,10S,12S,14S,15R,16S,18S,19S,20R,22R)-22-acétoxy-5-(3-furyl)-9,16-dihydroxy-4,12,18,20-tétraméthyl-7-oxo-6,11,13,21-tétraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14. 016,20]docos-19-yl]acétate de méthyle [French] [ACD/IUPAC Name]
9H-6,11b-Epoxy-8,10-methano-1H-cyclopenta[5,6][1,3]dioxolo[8,8a]naphtho[2,1-c]pyran-11-acetic acid, α,15-bis(acetyloxy)-1-(3-furanyl)dodecahydro-4a,8a-dihydroxy-6,10,11a,13a-tetramethyl-3-oxo-, me thyl ester, (αR,1S,4aS,4bS,6S,7aS,8R,8aS,10S,11S,11aR,11bS,13aS,15R)- [ACD/Index Name]
Methyl (2R)-acetoxy[(1S,4S,5S,9S,10S,12S,14S,15R,16S,18S,19S,20R,22R)-22-acetoxy-5-(3-furyl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.0 10,14.016,20]docos-19-yl]acetate [ACD/IUPAC Name]
Methyl-(2R)-acetoxy[(1S,4S,5S,9S,10S,12S,14S,15R,16S,18S,19S,20R,22R)-22-acetoxy-5-(3-furyl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.0 10,14.016,20]docos-19-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 761.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 414.4±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 154.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.94
ACD/KOC (pH 5.5): 1304.01
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.93
ACD/KOC (pH 7.4): 1304.00
Polar Surface Area: 186 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 442.6±5.0 cm3

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