ChemSpider 2D Image | (3S,7S)-12-(Cyclopropylmethoxy)-5-(5-fluoropentyl)-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 | C29H36FN3O5

(3S,7S)-12-(Cyclopropylmethoxy)-5-(5-fluoropentyl)-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 FormulaC29H36FN3O5
  • Average mass525.612 Da
  • Monoisotopic mass525.263916 Da
  • ChemSpider ID81386358

  • 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-fluoropentyl)-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-fluoropentyl)-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]
(3S,7S)-12-(Cyclopropylmethoxy)-5-(5-fluorpentyl)-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]
16H-2,5-Etheno-11,15-methenopyrrolo[3,4-k][1,10,4,13]dioxadiazacyclononadecine-8,16(9H)-dione, 13-(cyclopropylmethoxy)-19-(5-fluoropentyl)-6,7,17,17a,18,19,20,20a-octahydro-, (17aS,20aS)- [ACD/Index Name]
rel-(3S,7S)-12-(cyclopropylmethoxy)-5-(5-fluoropentyl)-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: 1.2±0.1 g/cm3
Boiling Point: 796.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.8±3.0 kJ/mol
Flash Point: 435.4±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 139.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.93
Polar Surface Area: 89 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 446.2±3.0 cm3

Click to predict properties on the Chemicalize site


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