ChemSpider 2D Image | sch 54445 | C30H29ClN2O9

sch 54445

  • Molecular FormulaC30H29ClN2O9
  • Average mass597.012 Da
  • Monoisotopic mass596.156128 Da
  • ChemSpider ID8229813

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,4R,4aS,8aR,17aS)-13-Amino-12-sec-butyl-10-chlor-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isochinolin-14,17(4H,9H)-dion [German] [ACD/IUPAC Name]
(1S,4R,4aS,8aR,17aS)-13-Amino-12-sec-butyl-10-chloro-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(4H,9H)-dione [ACD/IUPAC Name]
(1S,4R,4aS,8aR,17aS)-13-Amino-12-sec-butyl-10-chloro-1,15,16-trihydroxy-4-méthoxy-4a,8a,13,17a-tétrahydro-1H-chroméno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphto[2,1-g]isoquinoléine-14,17(4H,9H)-dione [French] [ACD/IUPAC Name]
1H-[1]Benzopyrano[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphth[2,1-g]isoquinoline-14,17(4H,9H)-dione, 13-amino-10-chloro-4a,8a,13,17a-tetrahydro-1,15,16-trihydroxy-4-methoxy-12-(1-methylpropyl)-, (1S,4R ,4aS,8aR,17aS)- [ACD/Index Name]
sch 54445
(13R,20S,21R,24S,25S)-6-amino-7-(butan-2-yl)-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(28),2,4(9),7,10,17(29),18(27),22-octaene-5,26-dione
(13R,20S,21R,24S,25S)-6-amino-7-(butan-2-yl)-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(28),2,4(9),7,10,17(29),18(27),22-octaene-5,26-dioneNA
(1S,4R,4aS,8aR,17aS)-13-amino-12-(butan-2-yl)-10-chloro-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(4H,9H)-dio
(1S,4R,4aS,8aR,17aS)-13-amino-12-(butan-2-yl)-10-chloro-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(4H,9H)-dione
1H-[1]benzopyrano[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphth[2,1-g]isoquinoline-14,17(4H,9H)-dione, 13-amino-10-chloro-4a,8a,13,17a-tetrahydro-1,15,16-trihydroxy-4-methoxy-12-(1-methylpropyl)-, (1S,4R,4aS,8aR,17aS)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 886.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.9±3.0 kJ/mol
Flash Point: 489.8±37.1 °C
Index of Refraction: 1.747
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 4
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2755.78
ACD/KOC (pH 5.5): 9420.43
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 52.03
ACD/KOC (pH 7.4): 177.87
Polar Surface Area: 161 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 92.3±5.0 dyne/cm
Molar Volume: 364.7±5.0 cm3

Click to predict properties on the Chemicalize site


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