ChemSpider 2D Image | (11S)-11-Benzyl-21-methoxy-15-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione | C34H38N6O5S

(11S)-11-Benzyl-21-methoxy-15-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID114824030

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-11-Benzyl-21-methoxy-15-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaen-10,13-dion [German] [ACD/IUPAC Name]
(11S)-11-Benzyl-21-methoxy-15-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione [ACD/IUPAC Name]
(11S)-11-Benzyl-21-méthoxy-15-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-ylcarbonyl)-19-oxa-3,6,9,12,15-pentaazatricyclo[18.3.1.02,6]tétracosa-1(24),2,4,20,22-pentaène-10,13-dione [French] [ACD/IUPAC Name]
18,22-Metheno-22H-imidazo[1,2-n][1,5,8,11,14]oxatetraazacycloeicosine-8,11(5H,12H)-dione, 6,7,9,10,13,14,15,16-octahydro-19-methoxy-9-(phenylmethyl)-13-[(4,5,6,7-tetrahydro-2-benzothiazolyl)carbonyl]- , (9S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 177.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 42.24
ACD/KOC (pH 5.5): 329.77
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.05
ACD/KOC (pH 7.4): 1436.78
Polar Surface Area: 156 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 466.5±7.0 cm3

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