ChemSpider 2D Image | balgacyclamide A | C25H36N6O5S

balgacyclamide A

  • Molecular FormulaC25H36N6O5S
  • Average mass532.656 Da
  • Monoisotopic mass532.246765 Da
  • ChemSpider ID31140452

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
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(4R,7R,8S,11S,14R,15S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7,14-trimethyl-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),19(22)-tetraen-2, 9,16-trion [German] [ACD/IUPAC Name]
(4R,7R,8S,11S,14R,15S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7,14-trimethyl-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),19(22)-tetraene-2 ,9,16-trione [ACD/IUPAC Name]
(4R,7R,8S,11S,14R,15S,18R)-18-[(2S)-2-Butanyl]-11-isopropyl-4,7,14-triméthyl-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),19(22)-tétraène-2 ,9,16-trione [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),19(22),21-tetraene-2,9,16-trione, 4,7,14-trimethyl-11-(1-methylethyl)-18-[(1S)-1-methylpropyl]-, (4R ;,7R,8S,11S,14R,15S,18R)- [ACD/Index Name]
balgacyclamide A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 809.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 443.3±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 137.7±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): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.21
Polar Surface Area: 172 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 361.9±7.0 cm3

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