ChemSpider 2D Image | Methyl (1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-diacetoxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-7-carboxylate | C25H34O10

Methyl (1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-diacetoxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-7-carboxylate

  • Molecular FormulaC25H34O10
  • Average mass494.531 Da
  • Monoisotopic mass494.215210 Da
  • ChemSpider ID33823975

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-Diacétoxy-4a,10a-dihydroxy-4,4,11b-triméthyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tétradécahydrophénanthro[3,2-b]furane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-diacetoxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-7-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-diacetoxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-7-carboxylat [German] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-7-carboxylic acid, 1,6-bis(acetyloxy)-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydro-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-, methyl ester, (1S,4aR,6S,6aR,7S,10aR,11aS,11 bS)- [ACD/Index Name]
1309079-08-0 [RN]
7-O-Acetylneocaesalpin N
methyl (1S,4aR,6S,6aR,7S,10aR,11aS,11bS)-1,6-diacetyloxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 201.8±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 92.10
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 91.78
Polar Surface Area: 146 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 367.3±5.0 cm3

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