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Search term: MLBROOJXUZKDHY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione | C26H30N6O4S3

(1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-[2-(methylsulfanyl)ethyl]-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)-tetraene-2,9,16-trione

  • Molecular FormulaC26H30N6O4S3
  • Average mass586.749 Da
  • Monoisotopic mass586.149048 Da
  • ChemSpider ID24641545

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-[2-(methylsulfanyl)ethyl]-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)-tetraen-2,9,16-trion [German] [ACD/IUPAC Name]
(1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-[2-(methylsulfanyl)ethyl]-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)-tetraene-2,9,16-trione [ACD/IUPAC Name]
(1R,4S,7R,8S,18S)-4-Benzyl-7-méthyl-18-[2-(méthylsulfanyl)éthyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-5(24),12(23),14,19(22)-tétraène-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)-tetraene-2,9,16-trione, 7-methyl-18-[2-(methylthio)ethyl]-4-(phenylmethyl)-, (1R,4S,7R,8S, ;18S)- [ACD/Index Name]
Aerucyclamide D

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

Density: 1.6±0.1 g/cm3
Boiling Point: 931.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 517.3±34.3 °C
Index of Refraction: 1.761
Molar Refractivity: 155.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.76
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.74
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.85
Polar Surface Area: 213 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 376.2±7.0 cm3

Click to predict properties on the Chemicalize site


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