ChemSpider 2D Image | Methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1~15,18~.0~2,6~.0~7,27~.0~8,13~.0~19,26~.0~20,25~]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxyl ate | C30H27N3O6

Methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-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-nonaene-16-carboxyl ate

  • Molecular FormulaC30H27N3O6
  • Average mass525.552 Da
  • Monoisotopic mass525.190002 Da
  • ChemSpider ID21169178

  • 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-15-méthyl-3-oxo-23-propoxy-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-carboxylate de méthyle [French] [ACD/IUPAC Name]
126643-38-7 [RN]
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-6-methyl-15-oxo-13-propoxy-, methyl ester, (6S,7R,9R)- [ACD/Index Name]
Methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-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-nonaene-16-carboxyl ; ate [ACD/IUPAC Name]
Methyl-(15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-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-nonaen-16-carboxyla ; t [German] [ACD/IUPAC Name]
9-hydroxy-9-methoxycarbonyl-8-methyl-14-n-propoxy-2,3,9,10-tetrahydro-8,11-epoxy-1H,8H,11H-2,7b,11a-triazadibenzo(a,g)cycloocta(cde)trinden-1-one
9-hydroxy-9-methoxycarbonyl-8-methyl-14-n-propoxy-2,3,9,10-tetrahydro-8,11-epoxy-1H,8H,11H-2,7b,11a-triazadibenzo(a,g)cycloocta[cde]trinden-1-one
KT5926
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-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(25),21,23,26-nonaene-16-carboxylate
methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-11-propoxy-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

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

KT 5926 [DBID]
KT-5926 [DBID]
nchembio.87-comp23 [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic heterooctacyclic compound that is 5-propoxy-1<element>H</element>,1'<element>H</element>-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 o f methyl (3<stereo>R</stereo>)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2<stereo>S</stereo>,3<stereo>R</stereo>,5<stereo>R</stereo> product), and in which the 3 and 3' positions of the bii ndole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2<element>H</element>-pyrrol-2-one. ChEBI CHEBI:85114
      An organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 o; f methyl (3R)-3-hydroxy-2-methyltetr ahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the bii; ndole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrr ol-2-one. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85114
      An organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrah ydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2 -one. ChEBI CHEBI:85114

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

Density: 1.6±0.1 g/cm3
Boiling Point: 719.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 388.9±32.9 °C
Index of Refraction: 1.774
Molar Refractivity: 138.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1419.80
ACD/KOC (pH 5.5): 6280.04
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1419.75
ACD/KOC (pH 7.4): 6279.84
Polar Surface Area: 104 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 332.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement