ChemSpider 2D Image | (3S,11S)-3-Benzyl-4-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,13-trioxo-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide | C33H39N5O5S

(3S,11S)-3-Benzyl-4-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,13-trioxo-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide

  • Molecular FormulaC33H39N5O5S
  • Average mass617.758 Da
  • Monoisotopic mass617.267212 Da
  • ChemSpider ID80822427

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,11S)-3-Benzyl-4-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,13-trioxo-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamid [German] [ACD/IUPAC Name]
(3S,11S)-3-Benzyl-4-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,13-trioxo-2,3,4,5,8,9,10,11,12,13-decahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide [ACD/IUPAC Name]
(3S,11S)-3-Benzyl-4-méthyl-N-[3-(4-méthyl-1,3-thiazol-2-yl)propyl]-5,8,13-trioxo-2,3,4,5,8,9,10,11,12,13-décahydro-7H-spiro[1,4,7,12-benzoxatriazacyclopentadecine-6,1'-cyclopropane]-11-carboxamide [French] [ACD/IUPAC Name]
Spiro[1,4,7,12-benzoxatriazacyclopentadecine-6(7H),1'-cyclopropane]-11-carboxamide, 2,3,4,5,8,9,10,11,12,13-decahydro-4-methyl-N-[3-(4-methyl-2-thiazolyl)propyl]-5,8,13-trioxo-3-(phenylmethyl)-, (3S,1 1S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 964.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.6±3.0 kJ/mol
Flash Point: 537.1±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 168.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.02
ACD/KOC (pH 5.5): 306.93
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.25
ACD/KOC (pH 7.4): 310.29
Polar Surface Area: 158 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 469.3±5.0 cm3

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