ChemSpider 2D Image | (10S,14S)-18-(2-Methoxyethyl)-12-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.1~3,7~.0~10,14~]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione | C31H37N7O5

(10S,14S)-18-(2-Methoxyethyl)-12-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID62729351

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,14S)-18-(2-Methoxyethyl)-12-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaen-16,19-dion [German] [ACD/IUPAC Name]
(10S,14S)-18-(2-Methoxyethyl)-12-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione [ACD/IUPAC Name]
(10S,14S)-18-(2-Méthoxyéthyl)-12-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]méthyl}-2,9-dioxa-12,15,18,22-tétraazatétracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaène-16,19-dione [French] [ACD/IUPAC Name]
6,10:12,16-Dimetheno-17H-pyrrolo[3,4-b][1,14,4,7,11]dioxatriazacycloeicosine-2,5-dione, 1,3,4,18a,19,20,21,21a-octahydro-4-(2-methoxyethyl)-20-[[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl]-, (18aS,21aS)- [ACD/Index Name]
trans-4-(2-methoxyethyl)-20-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,18a,19,20,21,21a-octahydro-6,10:12,16-dimethenopyrrolo[3,4-b][1,14,4,7,11]dioxatriazacycloicosine-2,5-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 157.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 47.54
Polar Surface Area: 122 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 468.4±3.0 cm3

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