ChemSpider 2D Image | (3S,7S)-5-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-13-methoxy-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 | C27H31N5O7S

(3S,7S)-5-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-13-methoxy-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 FormulaC27H31N5O7S
  • Average mass569.629 Da
  • Monoisotopic mass569.194397 Da
  • ChemSpider ID71342756

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,7S)-5-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-13-methoxy-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)-5-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-13-methoxy-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)-5-[(1-Éthyl-3-méthyl-1H-pyrazol-4-yl)sulfonyl]-13-méthoxy-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, 19-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-6,7,17,17a,18,19,20,20a-octahydro-12-methoxy-, (17aS,20aS )- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 146.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 92.44
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 92.44
Polar Surface Area: 149 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 391.3±7.0 cm3

Click to predict properties on the Chemicalize site


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