ChemSpider 2D Image | Methyl [(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromen-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4,4a ,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetate | C33H34O13S

Methyl [(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromen-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4,4a ,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetate

  • Molecular FormulaC33H34O13S
  • Average mass670.680 Da
  • Monoisotopic mass670.171997 Da
  • ChemSpider ID78442559

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

[(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-Dihydroxy-3-(2-hydroxyéthyl)-1-méthyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromén-4a-yl]sulfanyl}-9,10a-dihydroxy-1-méthyl-5,10-dioxo-3,4,4a,5,10,1 0a-hexahydro-1H-benzo[g]isochromén-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-3-acetic acid, 4a-[[(1S,3S,10aR)-1,3,4,5,10,10a-hexahydro-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-4aH-naphtho[2,3-c]pyran-4a-yl]thio]-3,4,4a,5,10,10a-hexahydro-9, 10a-dihydroxy-1-methyl-5,10-dioxo-, methyl ester, (1S,3S,10aR)- [ACD/Index Name]
Methyl [(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromen-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4,4a ,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,3S,10aR)-4a-{[(1S,3S,10aR)-9,10a-dihydroxy-3-(2-hydroxyethyl)-1-methyl-5,10-dioxo-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromen-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4,4a ,5,10,10a-hexahydro-1H-benzo[g]isochromen-3-yl]acetat [German] [ACD/IUPAC Name]
BE-52440B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 922.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 511.5±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 162.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 36635.16
ACD/KOC (pH 5.5): 61245.75
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 662.40
ACD/KOC (pH 7.4): 1107.39
Polar Surface Area: 239 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 90.6±5.0 dyne/cm
Molar Volume: 419.8±5.0 cm3

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