ChemSpider 2D Image | aerucyclamide A | C24H34N6O4S2

aerucyclamide A

  • Molecular FormulaC24H34N6O4S2
  • Average mass534.695 Da
  • Monoisotopic mass534.208313 Da
  • ChemSpider ID23342203

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,4S,7R,8S,18R)-4,18-Di[(2S)-2-butanyl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraen-2,9,16-trion [German] [ACD/IUPAC Name]
(1S,4S,7R,8S,18R)-4,18-Di[(2S)-2-butanyl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione [ACD/IUPAC Name]
(1S,4S,7R,8S,18R)-4,18-Di[(2S)-2-butanyl]-7-méthyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-5(24),12(23),14,19(22)-tétraène-2,9,16-trione [French] [ACD/IUPAC Name]
6-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione, 7-methyl-4,18-bis[(1S)-1-methylpropyl]-, (1S,4S,7R,8S,18R)- [ACD/Index Name]
aerucyclamide A
(1S,4S,7R,8S,18R)-4,18-di[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479808/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 836.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 459.4±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 139.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.28
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.00
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.14
Polar Surface Area: 188 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 355.6±7.0 cm3

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