ChemSpider 2D Image | (2S,6R,9S,15S)-9-Benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-[(1-propionyl-4-piperidinyl)carbonyl]-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.0~2,6~]tetracosa-1(24),20,22-triene-8,11,14, 17-tetrone | C40H52N6O8

(2S,6R,9S,15S)-9-Benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-[(1-propionyl-4-piperidinyl)carbonyl]-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14, 17-tetrone

  • Molecular FormulaC40H52N6O8
  • Average mass744.876 Da
  • Monoisotopic mass744.384644 Da
  • ChemSpider ID71342909

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,6R,9S,15S)-9-Benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-[(1-propionyl-4-piperidinyl)carbonyl]-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-trien-8,11,14,1 7-tetron [German] [ACD/IUPAC Name]
(2S,6R,9S,15S)-9-Benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-[(1-propionyl-4-piperidinyl)carbonyl]-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14, 17-tetrone [ACD/IUPAC Name]
(2S,6R,9S,15S)-9-Benzyl-13-(cyclopropylméthyl)-15-[(1R)-1-hydroxyéthyl]-4-[(1-propionyl-4-pipéridinyl)carbonyl]-19-oxa-4,7,10,13,16-pentaazatricyclo[18.3.1.02,6]tétracosa-1(24),20,22-triène-8,11,14, 17-tétrone [French] [ACD/IUPAC Name]
2H-14,18-Methenopyrrolo[3,4-n][1,4,7,10,13]oxatetraazacycloeicosine-2,5,8,11(12H)-tetrone, 7-(cyclopropylmethyl)-1,3,4,6,7,9,10,18a,19,20,21,21a-dodecahydro-9-[(1R)-1-hydroxyethyl]-20-[[1-(1-oxopropyl )-4-piperidinyl]carbonyl]-3-(phenylmethyl)-, (3S,9S,18aS,21aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1093.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.2±3.0 kJ/mol
Flash Point: 615.2±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 196.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.48
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.25
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.25
Polar Surface Area: 178 Å2
Polarizability: 78.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 603.7±3.0 cm3

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