ChemSpider 2D Image | (10S,15S)-12-({2-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-pyridinyl}carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.1~3,7~.0~10,15~]octacosa-1(25),3(28),4,6,23,26-hexaene-17,20-d ione | C37H46N6O7

(10S,15S)-12-({2-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-pyridinyl}carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3(28),4,6,23,26-hexaene-17,20-d ione

  • Molecular FormulaC37H46N6O7
  • Average mass686.797 Da
  • Monoisotopic mass686.342773 Da
  • ChemSpider ID115278824

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,15S)-12-({2-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-pyridinyl}carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3(28),4,6,23,26-hexaen-17,20-di on [German] [ACD/IUPAC Name]
(10S,15S)-12-({2-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-pyridinyl}carbonyl)-25-methoxy-19-methyl-2,9-dioxa-12,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3(28),4,6,23,26-hexaene-17,20-d ione [ACD/IUPAC Name]
(10S,15S)-12-({2-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-3-pyridinyl}carbonyl)-25-méthoxy-19-méthyl-2,9-dioxa-12,16,19-triazatétracyclo[21.2.2.13,7.010,15]octacosa-1(25),3(28),4,6,23,26-hexaène-17,20-d ione [French] [ACD/IUPAC Name]
18H-8,11-Etheno-13,17-metheno-1H-pyrido[3,4-b][1,15,4,7]dioxadiazacycloheneicosine-2,5-dione, 3,4,6,7,19a,20,21,22,23,23a-decahydro-21-[[2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-pyridinyl]carbonyl]-10-m ethoxy-4-methyl-, (19aS,23aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 959.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.4±3.0 kJ/mol
Flash Point: 534.1±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 185.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.95
ACD/KOC (pH 7.4): 67.33
Polar Surface Area: 137 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 561.3±3.0 cm3

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