ChemSpider 2D Image | nodulisporic acid C | C43H57NO5

nodulisporic acid C

  • Molecular FormulaC43H57NO5
  • Average mass667.916 Da
  • Monoisotopic mass667.423645 Da
  • ChemSpider ID9171173

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2E,4E)-5-[(4aR,5S,7bS,7cS,10S,11S,11aR,13aS)-5,10-Dihydroxy-2,2,4,4,7b,7c,11-heptamethyl-6-(3-methyl-2-buten-1-yl)-2,4,4a,5,7,7b,7c,8,9,10,11,11a,12,13,13a,14-hexadecahydrobenzo[6,7]indeno[1,2-b]pyra no[3',4':4,5]cyclopenta[1,2-f]indol-11-yl]-2-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-[(4aR,5S,7bS,7cS,10S,11S,11aR,13aS)-5,10-Dihydroxy-2,2,4,4,7b,7c,11-heptamethyl-6-(3-methyl-2-buten-1-yl)-2,4,4a,5,7,7b,7c,8,9,10,11,11a,12,13,13a,14-hexadecahydrobenzo[6,7]indeno[1,2-b]pyra no[3',4':4,5]cyclopenta[1,2-f]indol-11-yl]-2-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[(4aR,5S,7bS,7cS,10S,11S,11aR,13aS)-2,4,4a,5,7,7b,7c,8,9,10,11,11a,12,13,13a,14-hexadecahydro-5,10-dihydroxy-2,2,4,4,7b,7c,11-heptamethyl-6-(3-methyl-2-buten-1-yl)benz[6,7]ind eno[1,2-b]pyrano[3',4':4,5]cyclopent[1,2-f]indol-11-yl]-2-methyl-, (2E,4E)- [ACD/Index Name]
Acide (2E,4E)-5-[(4aR,5S,7bS,7cS,10S,11S,11aR,13aS)-5,10-dihydroxy-2,2,4,4,7b,7c,11-heptaméthyl-6-(3-méthyl-2-butén-1-yl)-2,4,4a,5,7,7b,7c,8,9,10,11,11a,12,13,13a,14-hexadécahydrobenzo[6,7]indéno[1,2- b]pyrano[3',4':4,5]cyclopenta[1,2-f]indol-11-yl]-2-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
nodulisporic acid C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473525/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 806.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 441.4±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 195.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 9.42
ACD/LogD (pH 5.5): 8.01
ACD/BCF (pH 5.5): 452407.19
ACD/KOC (pH 5.5): 224930.53
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 7195.60
ACD/KOC (pH 7.4): 3577.55
Polar Surface Area: 103 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 546.9±5.0 cm3

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