ChemSpider 2D Image | aerucyclamide B | C24H32N6O4S2

aerucyclamide B

  • Molecular FormulaC24H32N6O4S2
  • Average mass532.679 Da
  • Monoisotopic mass532.192627 Da
  • ChemSpider ID23342274

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(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-1(21),5(24),12(23),14,19(22)-pentaen-2,9,16-trion [German] [ACD/IUPAC Name]
(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-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione [ACD/IUPAC Name]
(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-1(21),5(24),12(23),14,19(22)-pentaène-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),21-pentaene-2,9,16-trione, 7-methyl-4,18-bis[(1S)-1-methylpropyl]-, (4S,7R,8S,18R)- [ACD/Index Name]
aerucyclamide B
(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-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520774/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 845.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 465.3±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: -0.22
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.27
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 54.38
Polar Surface Area: 191 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 355.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement