ChemSpider 2D Image | (3R,4R,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one | C28H26N4O3

(3R,4R,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID21171650

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3R,4R,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-on [German] [ACD/IUPAC Name]
(3R,4R,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one [ACD/IUPAC Name]
(3R,4R,6S)-3-Méthoxy-2-méthyl-4-(méthylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaén-16-one [French] [ACD/IUPAC Name]
6,10-Epoxy-6H,16H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-16-one, 7,8,9,10,17,18-hexahydro-7-methoxy-6-methyl-8-(methylamino)-, (7R,8R,10S)- [ACD/Index Name]
3-methoxy-2-methyl-4-methylamino-(2S,3R,4R)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one
3-methoxy-2-methyl-4-methylamino-(2S,3R,4R)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one
AM-2282
GNF-PF-1389

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

S4400_SIAL [DBID]
S5921_SIGMA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 677.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.6±31.5 °C
Index of Refraction: 1.810
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.08
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 12.11
ACD/KOC (pH 7.4): 74.92
Polar Surface Area: 69 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 298.7±7.0 cm3

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