ChemSpider 2D Image | 6-[(1,3-Dihydroxy-2-propanyl)amino]-12-(alpha-D-glucopyranosyl)-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione | C29H28N4O11

6-[(1,3-Dihydroxy-2-propanyl)amino]-12-(α-D-glucopyranosyl)-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione

  • Molecular FormulaC29H28N4O11
  • Average mass608.553 Da
  • Monoisotopic mass608.175476 Da
  • ChemSpider ID23211945

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 12-α-D-glucopyranosyl-12,13-dihydro-2,10-dihydroxy-6-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]- [ACD/Index Name]
6-[(1,3-Dihydroxy-2-propanyl)amino]-12-(α-D-glucopyranosyl)-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5,7(6H)-dion [German] [ACD/IUPAC Name]
6-[(1,3-Dihydroxy-2-propanyl)amino]-12-(α-D-glucopyranosyl)-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [ACD/IUPAC Name]
6-[(1,3-Dihydroxy-2-propanyl)amino]-12-(α-D-glucopyranosyl)-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [French] [ACD/IUPAC Name]
6-[(1,3-dihydroxypropan-2-yl)amino]-12-(α-D-glucopyranosyl)-2,10-dihydroxy-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CHEMBL434237
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL434237/
NB-506 Analogue

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1047.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.6±3.0 kJ/mol
Flash Point: 587.3±37.1 °C
Index of Refraction: 1.887
Molar Refractivity: 142.3±0.5 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.90
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.69
Polar Surface Area: 241 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 98.7±7.0 dyne/cm
Molar Volume: 309.1±7.0 cm3

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