ChemSpider 2D Image | [(4S,11S,18R)-11-[(2S)-2-Butanyl]-4,7-dimethyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-18-yl]acetic a cid | C23H26N6O6S2

[(4S,11S,18R)-11-[(2S)-2-Butanyl]-4,7-dimethyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-18-yl]acetic a cid

  • Molecular FormulaC23H26N6O6S2
  • Average mass546.619 Da
  • Monoisotopic mass546.135498 Da
  • ChemSpider ID78437432

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(4S,11S,18R)-11-[(2S)-2-Butanyl]-4,7-dimethyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-18-yl]acetic a cid [ACD/IUPAC Name]
[(4S,11S,18R)-11-[(2S)-2-Butanyl]-4,7-dimethyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-18-yl]essigsäu re [German] [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),7,12(23),14,19(22),21-hexaene-18-acetic acid, 4,7-dimethyl-11-[(1S)-1-methylpropyl]-2,9,16-trioxo-, (4S,11S ;,18R)- [ACD/Index Name]
Acide [(4S,11S,18R)-11-[(2S)-2-butanyl]-4,7-diméthyl-2,9,16-trioxo-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-1(21),5(24),7,12(23),14,19(22)-hexaén-18-yl]ac étique [French] [ACD/IUPAC Name]
Microcyclamide GL546A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 969.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.0±3.0 kJ/mol
Flash Point: 540.3±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 134.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 411.6±3.0 cm3

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