ChemSpider 2D Image | (3'R,4'S,5'R,6'R)-3',5,5',7-Tetrahydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoate | C31H42O10

(3'R,4'S,5'R,6'R)-3',5,5',7-Tetrahydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoate

  • Molecular FormulaC31H42O10
  • Average mass574.659 Da
  • Monoisotopic mass574.277771 Da
  • ChemSpider ID4952935

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(2E,4E,8E,10E)-7-Hydroxy-8,14-diméthyl-2,4,8,10-hexadécatétraénoate de (3'R,4'S,5'R,6'R)-3',5,5',7-tétrahydroxy-6'-(hydroxyméthyl)-3',4',5',6'-tétrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yle [French] [ACD/IUPAC Name]
(3'R,4'S,5'R,6'R)-3',5,5',7-Tetrahydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoate [ACD/IUPAC Name]
(3'R,4'S,5'R,6'R)-3',5,5',7-Tetrahydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl-(2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoat [German] [ACD/IUPAC Name]
2,4,8,10-Hexadecatetraenoic acid, 7-hydroxy-8,14-dimethyl-, (3'R,4'S,5'R,6'R)-3',4',5',6'-tetrahydro-3',5,5',7-tetrahydroxy-6'-(hydroxymethyl)spiro[isobenzofuran-1(3H),2'-[2H]pyran]-4'-yl ester, (2E,4 E,8E,10E)- [ACD/Index Name]
(3'R,4'S,5'R,6'R)-3',5,5',7-TETRAHYDROXY-6'-(HYDROXYMETHYL)-3H-SPIRO[2-BENZOFURAN-1,2'-OXANE]-4'-YL (2E,4E,8E,10E)-7-HYDROXY-8,14-DIMETHYLHEXADECA-2,4,8,10-TETRAENOATE
61036-45-1 [RN]
Papulacandin
Papulacandin A
Papulacandin C
Papulacandin D
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 825.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.8±3.0 kJ/mol
Flash Point: 264.3±27.8 °C
Index of Refraction: 1.620
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1060.68
ACD/KOC (pH 5.5): 5096.76
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1047.30
ACD/KOC (pH 7.4): 5032.45
Polar Surface Area: 166 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 433.7±5.0 cm3

Click to predict properties on the Chemicalize site


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