ChemSpider 2D Image | nodulisporic acid C1 | C43H57NO6

nodulisporic acid C1

  • Molecular FormulaC43H57NO6
  • Average mass683.916 Da
  • Monoisotopic mass683.418579 Da
  • ChemSpider ID9909801
  • 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

(2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14bS,14cS,16aS)-12,16a-Dihydroxy-3a,9,9,11,11,14b,14c-heptamethyl-13-(3-methyl-2-buten-1-yl)-2,3,3a,3b,4,5,5a,6,9,11,11a,12,14,14b,14c,15,16,16a-octadecahydro[1]benzof uro[4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]indol-2-yl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14bS,14cS,16aS)-12,16a-Dihydroxy-3a,9,9,11,11,14b,14c-heptamethyl-13-(3-methyl-2-buten-1-yl)-2,3,3a,3b,4,5,5a,6,9,11,11a,12,14,14b,14c,15,16,16a-octadecahydro[1]benzof uro[4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]indol-2-yl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-[(2S,3aS,3bR,5aS,11aR,12S,14bS,14cS,16aS)-2,3,3a,3b,4,5,5a,6,9,11,11a,12,14,14b,14c,15,16,16a-octadecahydro-12,16a-dihydroxy-3a,9,9,11,11,14b,14c-heptamethyl-13-(3-methyl- 2-buten-1-yl)benzofuro[4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopent[1,2-f]indol-2-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14bS,14cS,16aS)-12,16a-dihydroxy-3a,9,9,11,11,14b,14c-heptaméthyl-13-(3-méthyl-2-butén-1-yl)-2,3,3a,3b,4,5,5a,6,9,11,11a,12,14,14b,14c,15,16,16a-octadécahydro[1] benzofuro[4',5':6,7]indéno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]indol-2-yl]-2-méthylacrylique [French] [ACD/IUPAC Name]
nodulisporic acid C1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 824.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.6±3.0 kJ/mol
Flash Point: 452.4±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 195.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.51
ACD/LogD (pH 5.5): 7.04
ACD/BCF (pH 5.5): 76769.98
ACD/KOC (pH 5.5): 57585.68
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 1206.29
ACD/KOC (pH 7.4): 904.84
Polar Surface Area: 112 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 541.1±5.0 cm3

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