ChemSpider 2D Image | (1R,3aS,3bR,4R,5aR,7aS,10aS,10bS,11R,12R,12aS)-1-(2-Furyl)-4,7a-dihydroxy-3b,6,6,12a-tetramethyl-3,8-dioxohexadecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]furan-11,12-diyl diacetate | C30H38O10

(1R,3aS,3bR,4R,5aR,7aS,10aS,10bS,11R,12R,12aS)-1-(2-Furyl)-4,7a-dihydroxy-3b,6,6,12a-tetramethyl-3,8-dioxohexadecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]furan-11,12-diyl diacetate

  • Molecular FormulaC30H38O10
  • Average mass558.617 Da
  • Monoisotopic mass558.246521 Da
  • ChemSpider ID24714648

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,3bR,4R,5aR,7aS,10aS,10bS,11R,12R,12aS)-1-(2-Furyl)-4,7a-dihydroxy-3b,6,6,12a-tetramethyl-3,8-dioxohexadecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]furan-11,12-diyl diacetate [ACD/IUPAC Name]
(1R,3aS,3bR,4R,5aR,7aS,10aS,10bS,11R,12R,12aS)-1-(2-Furyl)-4,7a-dihydroxy-3b,6,6,12a-tetramethyl-3,8-dioxohexadecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]furan-11,12-diyl-diacetat [German] [ACD/IUPAC Name]
1H-Cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]furan-3,8(2H,7aH)-dione, 11,12-bis(acetyloxy)-1-(2-furanyl)dodecahydro-4,7a-dihydroxy-3b,6,6,12a-tetramethyl-, (1R,3aS,3bR,4R,5aR,7aS,10aS,10bS,11R,12R,12a S)- [ACD/Index Name]
Diacétate de (1R,3aS,3bR,4R,5aR,7aS,10aS,10bS,11R,12R,12aS)-1-(2-furyl)-4,7a-dihydroxy-3b,6,6,12a-tétraméthyl-3,8-dioxohexadécahydro-1H-cyclopenta[b]cyclopenta[5,6]naphto[1,2-c]furane-11,12-diyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510859/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 677.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.3±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.70
ACD/KOC (pH 5.5): 189.86
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.69
ACD/KOC (pH 7.4): 189.73
Polar Surface Area: 150 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 407.9±5.0 cm3

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