ChemSpider 2D Image | (3S,7S)-5-[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-12,21-dimethoxy-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 | C29H31N5O9

(3S,7S)-5-[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-12,21-dimethoxy-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 FormulaC29H31N5O9
  • Average mass593.584 Da
  • Monoisotopic mass593.212158 Da
  • ChemSpider ID114995901

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,7S)-5-[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-12,21-dimethoxy-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-d 
ion [German] [ACD/IUPAC Name]
(3S,7S)-5-[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-12,21-dimethoxy-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-[(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)carbonyl]-12,21-diméthoxy-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, 6,7,17,17a,18,19,20,20a-octahydro-13,22-dimethoxy-19-[(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimi dinyl)carbonyl]-, (17aS,20aS)- [ACD/Index Name]

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: 1.577
Molar Refractivity: 148.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.45
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.45
Polar Surface Area: 156 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 448.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement