ChemSpider 2D Image | (4S,7R,8S,11S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7-dimethyl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-tri one | C24H32N6O5S

(4S,7R,8S,11S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7-dimethyl-6,13-dioxa-20-thia-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-tri one

  • Molecular FormulaC24H32N6O5S
  • Average mass516.613 Da
  • Monoisotopic mass516.215515 Da
  • ChemSpider ID24636795

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(4S,7R,8S,11S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7-dimethyl-6,13-dioxa-20-thia-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-trio n [German] [ACD/IUPAC Name]
(4S,7R,8S,11S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7-dimethyl-6,13-dioxa-20-thia-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-tri one [ACD/IUPAC Name]
(4S,7R,8S,11S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7-diméthyl-6,13-dioxa-20-thia-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-tri one [French] [ACD/IUPAC Name]
6,13-Dioxa-20-thia-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, 4,7-dimethyl-11-(1-methylethyl)-18-[(1S)-1-methylpropyl]-, (4S, ;7R,8S,11S,18R)- [ACD/Index Name]
aerucyclamide C

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

Density: 1.5±0.1 g/cm3
Boiling Point: 823.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 452.0±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.76
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.80
Polar Surface Area: 176 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 346.7±7.0 cm3

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