ChemSpider 2D Image | (1S,3R,6aR,10R,10aS,12bS)-1,3-Diacetoxy-4,4,6a,10a,12b-pentamethyl-6,8-dioxohexadecahydronaphtho[2,1-f]oxireno[d]isochromene-10-carboxylic acid | C27H36O10

(1S,3R,6aR,10R,10aS,12bS)-1,3-Diacetoxy-4,4,6a,10a,12b-pentamethyl-6,8-dioxohexadecahydronaphtho[2,1-f]oxireno[d]isochromene-10-carboxylic acid

  • Molecular FormulaC27H36O10
  • Average mass520.569 Da
  • Monoisotopic mass520.230835 Da
  • ChemSpider ID5140794

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(1S,3R,6aR,10R,10aS,12bS)-1,3-Diacetoxy-4,4,6a,10a,12b-pentamethyl-6,8-dioxohexadecahydronaphtho[2,1-f]oxireno[d]isochromen-10-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R,6aR,10R,10aS,12bS)-1,3-Diacetoxy-4,4,6a,10a,12b-pentamethyl-6,8-dioxohexadecahydronaphtho[2,1-f]oxireno[d]isochromene-10-carboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,6aR,10R,10aS,12bS)-1,3-diacétoxy-4,4,6a,10a,12b-pentaméthyl-6,8-dioxohexadécahydronaphto[2,1-f]oxiréno[d]isochromène-10-carboxylique [French] [ACD/IUPAC Name]
Oxireno[c]phenanthro[1,2-d]pyran-10-carboxylic acid, 1,3-bis(acetyloxy)hexadecahydro-4,4,6a,10a,12b-pentamethyl-6,8-dioxo-, (1S,3R,6aR,10R,10aS,12bS)- [ACD/Index Name]
DEACETOXY(7)-7-OXOKHIVORINIC ACID

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

DivK1c_006387 [DBID]
KBio1_001331 [DBID]
KBio2_001029 [DBID]
KBio2_003597 [DBID]
KBio2_006165 [DBID]
KBio3_000690 [DBID]
KBioGR_001638 [DBID]
KBioSS_001029 [DBID]
SDCCGMLS-0066290.P001 [DBID]
SPBio_000371 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 208.5±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 388.0±5.0 cm3

Click to predict properties on the Chemicalize site


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