ChemSpider 2D Image | (10S,15S)-25-(2-Methoxyethoxy)-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,16,18,21-tetraazatetracyclo[21.3.1.1~3,7~.0~10,15~]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione | C33H46N6O7

(10S,15S)-25-(2-Methoxyethoxy)-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,16,18,21-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione

  • Molecular FormulaC33H46N6O7
  • Average mass638.754 Da
  • Monoisotopic mass638.342773 Da
  • ChemSpider ID62735882

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,15S)-25-(2-Methoxyethoxy)-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,16,18,21-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaen-17,22-dion [German] [ACD/IUPAC Name]
(10S,15S)-25-(2-Methoxyethoxy)-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,16,18,21-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione [ACD/IUPAC Name]
(10S,15S)-25-(2-Méthoxyéthoxy)-12-[2-(4-méthyl-1,4-diazépan-1-yl)acétyl]-2,9-dioxa-12,16,18,21-tétraazatétracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaène-17,22-dione [French] [ACD/IUPAC Name]
1H,19H-8,12:14,18-Dimethenopyrido[3,4-b][1,16,4,6,9]dioxatriazacyclodocosine-2,7-dione, 22-[2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)acetyl]-3,4,5,6,20a,21,22,23,24,24a-decahydro-10-(2-methoxyethoxy )-, (20aS,24aS)- [ACD/Index Name]
trans-10-(2-methoxyethoxy)-22-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3,4,5,6,20a,21,22,23,24,24a-decahydro-1H-8,12:14,18-dimethenopyrido[3,4-b][1,16,4,6,9]dioxatriazacyclodocosine-2,7-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 912.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 505.5±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 170.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 546.6±3.0 cm3

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