ChemSpider 2D Image | Mancinellin | C36H52O8

Mancinellin

  • Molecular FormulaC36H52O8
  • Average mass612.793 Da
  • Monoisotopic mass612.366211 Da
  • ChemSpider ID4444737

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8aS)-3,3a,6b-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]ox iren-8a-yl (2E,4E,6E)-2,4,6-hexadecatrienoate [ACD/IUPAC Name]
(1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8aS)-3,3a,6b-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]ox iren-8a-yl-(2E,4E,6E)-2,4,6-hexadecatrienoat [German] [ACD/IUPAC Name]
(2E,4E,6E)-2,4,6-Hexadécatriénoate de (1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8aS)-3,3a,6b-trihydroxy-2a-(hydroxyméthyl)-1,1,5,7-tétraméthyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodécahydro-8aH-cyclopropa[ 5',6']benzo[1',2':7,8]azuléno[5,6-b]oxirén-8a-yle [French] [ACD/IUPAC Name]
2,4,6-Hexadecatrienoic acid, (1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8aS)-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-3,3a,6b-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-8aH-cyclopropa[5',6']ben z[1',2':7,8]azuleno[5,6-b]oxiren-8a-yl ester, (2E,4E,6E)- [ACD/Index Name]
Mancinellin
(1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8aS)-3,3a,6b-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren-8a-yl (2E,4E,6E)-hexadeca-2,4,6-trienoate
12-deoxy-5β-hydroxyphorbol-6α,7α-oxide
2,4,6-hexadecatrienoic acid, (1aR,1bR,1cS,2aR,3S,3aS,6aS,6bR,7R,8aS)-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-3,3a,6b-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-8aH-cyclopropa[5',6']benz[1',2':7,8]azuleno[5,6-b]oxiren-8a-yl ester, (2E,4E,6E)-
57672-76-1 [RN]

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

C09127 [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: 737.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 225.0±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 167.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 811820.63
ACD/KOC (pH 5.5): 590962.88
ACD/LogD (pH 7.4): 8.08
ACD/BCF (pH 7.4): 811559.50
ACD/KOC (pH 7.4): 590772.81
Polar Surface Area: 137 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 495.1±5.0 cm3

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