ChemSpider 2D Image | (10S,14S)-18,23-Dimethyl-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.1~3,7~.0~10,14~]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione | C30H39N5O5

(10S,14S)-18,23-Dimethyl-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione

  • Molecular FormulaC30H39N5O5
  • Average mass549.661 Da
  • Monoisotopic mass549.295105 Da
  • ChemSpider ID62729636

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,14S)-18,23-Dimethyl-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,15,18-triazatetracyclo[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)-18,23-Dimethyl-12-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,15,18-triazatetracyclo[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)-18,23-Diméthyl-12-[2-(4-méthyl-1,4-diazépan-1-yl)acétyl]-2,9-dioxa-12,15,18-triazatétracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaène-16,19-dione [French] [ACD/IUPAC Name]
10,6:16,12-Dimetheno-17H-pyrrolo[3,4-b][1,14,4,7]dioxadiazacycloeicosine-2,5-dione, 20-[2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)acetyl]-1,3,4,18a,19,20,21,21a-octahydro-4,9-dimethyl-, (18aS,21aS)- [ACD/Index Name]
trans-4,9-dimethyl-20-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1,3,4,18a,19,20,21,21a-octahydro-6,10:12,16-dimethenopyrrolo[3,4-b][1,14,4,7]dioxadiazacycloicosine-2,5-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: 802.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 439.0±34.3 °C
Index of Refraction: 1.557
Molar Refractivity: 149.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 95 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 465.3±3.0 cm3

Click to predict properties on the Chemicalize site


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