ChemSpider 2D Image | (2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14R,15bS,15cS,17aS)-12,17a-Dihydroxy-14-isopropenyl-3a,9,9,11,11,15b,15c-heptamethyl-3,3a,3b,4,5,5a,6,9,11,11a,12,13,14,15b,15c,16,17,17a-octadecahydro-2H-[1]benzofuro [4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-2-yl]-2-methylacrylic acid | C43H55NO6

(2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14R,15bS,15cS,17aS)-12,17a-Dihydroxy-14-isopropenyl-3a,9,9,11,11,15b,15c-heptamethyl-3,3a,3b,4,5,5a,6,9,11,11a,12,13,14,15b,15c,16,17,17a-octadecahydro-2H-[1]benzofuro [4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-2-yl]-2-methylacrylic acid

  • Molecular FormulaC43H55NO6
  • Average mass681.900 Da
  • Monoisotopic mass681.402954 Da
  • ChemSpider ID24685694

  • 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

(2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14R,15bS,15cS,17aS)-12,17a-Dihydroxy-14-isopropenyl-3a,9,9,11,11,15b,15c-heptamethyl-3,3a,3b,4,5,5a,6,9,11,11a,12,13,14,15b,15c,16,17,17a-octadecahydro-2H-[1]benzofuro [4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-2-yl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14R,15bS,15cS,17aS)-12,17a-Dihydroxy-14-isopropenyl-3a,9,9,11,11,15b,15c-heptamethyl-3,3a,3b,4,5,5a,6,9,11,11a,12,13,14,15b,15c,16,17,17a-octadecahydro-2H-[1]benzofuro [4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-2-yl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-[(2S,3aS,3bR,5aS,11aR,12S,14R,15bS,15cS,17aS)-3,3a,3b,4,5,5a,6,9,11,11a,12,13,14,15b,15c,16,17,17a-octadecahydro-12,17a-dihydroxy-3a,9,9,11,11,15b,15c-heptamethyl-14-(1-me thylethenyl)-2H-benzofuro[4',5':6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-2-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(2S,3aS,3bR,5aS,11aR,12S,14R,15bS,15cS,17aS)-12,17a-dihydroxy-14-isopropényl-3a,9,9,11,11,15b,15c-heptaméthyl-3,3a,3b,4,5,5a,6,9,11,11a,12,13,14,15b,15c,16,17,17a-octadécahydro-2H-[1]ben zofuro[4',5':6,7]indéno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-2-yl]-2-méthylacrylique [French] [ACD/IUPAC Name]
Nodulisporic acid B1

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 189.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 54898.94
ACD/KOC (pH 5.5): 45282.91
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 862.61
ACD/KOC (pH 7.4): 711.52
Polar Surface Area: 101 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 502.9±7.0 cm3

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