ChemSpider 2D Image | (6S,12S,15S)-15-(Hydroxymethyl)-6-methyl-1'-(4-phenoxybutanoyl)-4H,7H,13H,16H-spiro[2-oxa-5,8,14,17-tetraazatricyclo[19.3.1.0~8,12~]pentacosa-1(25),21,23-triene-19,4'-piperidine]-4,7,13,16-tetrone | C36H47N5O8

(6S,12S,15S)-15-(Hydroxymethyl)-6-methyl-1'-(4-phenoxybutanoyl)-4H,7H,13H,16H-spiro[2-oxa-5,8,14,17-tetraazatricyclo[19.3.1.08,12]pentacosa-1(25),21,23-triene-19,4'-piperidine]-4,7,13,16-tetrone

  • Molecular FormulaC36H47N5O8
  • Average mass677.787 Da
  • Monoisotopic mass677.342468 Da
  • ChemSpider ID62733769

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,12S,15S)-15-(Hydroxymethyl)-6-methyl-1'-(4-phenoxybutanoyl)-4H,7H,13H,16H-spiro[2-oxa-5,8,14,17-tetraazatricyclo[19.3.1.08,12]pentacosa-1(25),21,23-triene-19,4'-piperidine]-4,7,13,16-tetrone [ACD/IUPAC Name]
(3S,18S,23aS)-3-(hydroxymethyl)-18-methyl-1'-(4-phenoxybutanoyl)-1H,2H,3H,4H,5H,6H,8H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-spiro[9,13-methenopyrrolo[1,2-g][1,4,7,10,13]oxatetraazacyclohenicosine-7,4'-piperidine]-1,4,16,19-tetrone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1047.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.6±3.0 kJ/mol
Flash Point: 587.5±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 180.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.67
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.17
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.17
Polar Surface Area: 167 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 512.4±5.0 cm3

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