Found 1 result

Search term: MDAFGVXLBFQEJH-OJXBSAKDSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | methyl (5S,6R,8R)-6-hydroxy-2,11-bis(methoxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate | C31H29N3O7

methyl (5S,6R,8R)-6-hydroxy-2,11-bis(methoxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

  • Molecular FormulaC31H29N3O7
  • Average mass555.578 Da
  • Monoisotopic mass555.200562 Da
  • ChemSpider ID8801957

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16R,18R)-16-Hydroxy-10,23-bis(méthoxyméthyl)-15-méthyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaène-16-c arboxylate de méthyle [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-7-carboxylic acid, 6,7,8,9,16,17-hexahydro-7-hydroxy-2,13-bis(methoxymethyl)-6-methyl-15-oxo-, methyl ester, (6S,7R,9R)- [ACD/Index Name]
Methyl (15S,16R,18R)-16-hydroxy-10,23-bis(methoxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonae ne-16-carboxylate [ACD/IUPAC Name]
methyl (5S,6R,8R)-6-hydroxy-2,11-bis(methoxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate
Methyl-(15S,16R,18R)-16-hydroxy-10,23-bis(methoxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonae n-16-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL288817/
Indolocarbazole analogue
methyl (15S,16R,18R)-16-hydroxy-10,23-bis(methoxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-16-carboxylate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 723.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.751
Molar Refractivity: 144.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 292.18
ACD/KOC (pH 5.5): 2025.45
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 292.17
ACD/KOC (pH 7.4): 2025.38
Polar Surface Area: 113 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 354.0±7.0 cm3

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