ChemSpider 2D Image | isocucurbitacin B | C32H46O8

isocucurbitacin B

  • Molecular FormulaC32H46O8
  • Average mass558.703 Da
  • Monoisotopic mass558.319275 Da
  • ChemSpider ID4508990

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4R,9β,16α,23E)-1,16,20-Trihydroxy-9,10,14-trimethyl-2,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate [ACD/IUPAC Name]
(1S,4R,9β,16α,23E)-1,16,20-Trihydroxy-9,10,14-trimethyl-2,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acetat [German] [ACD/IUPAC Name]
17278-28-3 [RN]
19-Norlanosta-5,23-diene-2,11,22-trione, 25-(acetyloxy)-3,16,20-trihydroxy-9-methyl-, (3α,9β,10α,16α,23E)-
Acétate de (1S,4R,9β,16α,23E)-1,16,20-trihydroxy-9,10,14-triméthyl-2,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-25-yle [French] [ACD/IUPAC Name]
Estr-5-ene-2,11-dione, 17-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-3,16-dihydroxy-4,4,9,14-tetramethyl-, (3α,9β,10α,16α,17β)- [ACD/Index Name]
isocucurbitacin B
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
2-EPICUCURBITICIN B
CUCURBITCIN B,2-EPI-

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

NSC106400 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 702.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.5±6.0 kJ/mol
Flash Point: 219.9±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.06
ACD/KOC (pH 5.5): 993.83
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.06
ACD/KOC (pH 7.4): 993.82
Polar Surface Area: 138 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 453.3±5.0 cm3

Click to predict properties on the Chemicalize site


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