ChemSpider 2D Image | (1S,4R,11R,14S,17S,20R)-4-[(2S)-2-Butanyl]-14-[(1R)-1-hydroxyethyl]-17-isopropyl-11,20-dimethyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1~5,8~]docosa-5(22),7,18(21)-triene-2,9,12,15-tetr one | C25H38N6O6S

(1S,4R,11R,14S,17S,20R)-4-[(2S)-2-Butanyl]-14-[(1R)-1-hydroxyethyl]-17-isopropyl-11,20-dimethyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetr one

  • Molecular FormulaC25H38N6O6S
  • Average mass550.671 Da
  • Monoisotopic mass550.257324 Da
  • ChemSpider ID31140451

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4R,11R,14S,17S,20R)-4-[(2S)-2-Butanyl]-14-[(1R)-1-hydroxyethyl]-17-isopropyl-11,20-dimethyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-trien-2,9,12,15-tetro n [German] [ACD/IUPAC Name]
(1S,4R,11R,14S,17S,20R)-4-[(2S)-2-Butanyl]-14-[(1R)-1-hydroxyethyl]-17-isopropyl-11,20-dimethyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetr one [ACD/IUPAC Name]
(1S,4R,11R,14S,17S,20R)-4-[(2S)-2-Butanyl]-14-[(1R)-1-hydroxyéthyl]-17-isopropyl-11,20-diméthyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triène-2,9,12,15-tétr one [French] [ACD/IUPAC Name]
19-Oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone, 14-[(1R)-1-hydroxyethyl]-11,20-dimethyl-17-(1-methylethyl)-4-[(1S)-1-methylpropyl]-, (1S,4R ,11R,14S,17S,20R)- [ACD/Index Name]
balgacyclamide B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 903.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.6±3.0 kJ/mol
Flash Point: 500.1±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 140.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.65
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.67
Polar Surface Area: 199 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 378.4±7.0 cm3

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