ChemSpider 2D Image | Hexyl (15S,16S,18R)-3,16-dihydroxy-15-methyl-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-1,3,6,8,10,12,20,22,24,26-decaene-16-carboxylate | C32H31N3O5

Hexyl (15S,16S,18R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-decaene-16-carboxylate

  • Molecular FormulaC32H31N3O5
  • Average mass537.606 Da
  • Monoisotopic mass537.226379 Da
  • ChemSpider ID57643546

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15S,16S,18R)-3,16-Dihydroxy-15-méthyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-décaène-16-carboxylate d'hexyle [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-8-carboxylic acid, 6,7,8,9-tetrahydro-8,17-dihydroxy-9-methyl-, hexyl ester, (6R,8S,9S)- [ACD/Index Name]
Hexyl (15S,16S,18R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-decaene-16-carboxylate [ACD/IUPAC Name]
Hexyl-(15S,16S,18R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-decaen-16-carboxylat [German] [ACD/IUPAC Name]
108068-98-0 [RN]
MFCD11867896

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

KT5720 [DBID] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 683.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.9±34.3 °C
Index of Refraction: 1.753
Molar Refractivity: 146.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 20947.82
ACD/KOC (pH 5.5): 35756.83
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 20942.35
ACD/KOC (pH 7.4): 35747.49
Polar Surface Area: 98 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 358.9±7.0 cm3

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