ChemSpider 2D Image | (3S,7S)-12-(Cyclopropylmethoxy)-5-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.1~10,14~.0~3,7~]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione | C28H30N6O6

(3S,7S)-12-(Cyclopropylmethoxy)-5-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

  • Molecular FormulaC28H30N6O6
  • Average mass546.574 Da
  • Monoisotopic mass546.222656 Da
  • ChemSpider ID71274599
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,7S)-12-(Cyclopropylmethoxy)-5-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-9,17-dion [German] [ACD/IUPAC Name]
(3S,7S)-12-(Cyclopropylmethoxy)-5-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione [ACD/IUPAC Name]
(3S,7S)-12-(Cyclopropylméthoxy)-5-[(5-méthyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,15-dioxa-5,8,18-triazatétracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaène-9,17-dione [French] [ACD/IUPAC Name]
16H-2,5-Etheno-11,15-methenopyrrolo[3,4-k][1,10,4,13]dioxadiazacyclononadecine-8,16(9H)-dione, 13-(cyclopropylmethoxy)-6,7,17,17a,18,19,20,20a-octahydro-19-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-, (17aS,20aS)- [ACD/Index Name]
rel-(3S,7S)-12-(cyclopropylmethoxy)-5-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 953.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 530.2±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 141.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.36
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 42.84
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 34.93
Polar Surface Area: 148 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 411.7±3.0 cm3

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