Found 106 results

Search term: MF = 'C_{31}H_{35}N_{5}O_{7}'
ChemSpider 2D Image | (3S,7S)-5-[(1-Ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-9,17-dioxo-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-12-carboxylic acid | C31H35N5O7

(3S,7S)-5-[(1-Ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-12-carboxylic acid

  • Molecular FormulaC31H35N5O7
  • Average mass589.639 Da
  • Monoisotopic mass589.253662 Da
  • ChemSpider ID71270288

  • 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-isobutyl-1H-pyrazol-5-yl)carbonyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaen-12-carbonsäure [German] [ACD/IUPAC Name]
(3S,7S)-5-[(1-Ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-12-carboxylic acid [ACD/IUPAC Name]
16H-2,5-Etheno-15,11-methenopyrrolo[3,4-k][1,10,4,13]dioxadiazacyclononadecine-13-carboxylic acid, 19-[[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]carbonyl]-6,7,8,9,17,17a,18,19,20,20a-decahydro-8,16- dioxo-, (17aS,20aS)- [ACD/Index Name]
Acide (3S,7S)-5-[(1-éthyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatétracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaène-12-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 946.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.3±3.0 kJ/mol
Flash Point: 526.1±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 156.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 420.5±7.0 cm3

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