ChemSpider 2D Image | (1R,14S,18R,20R,23R,28R,31R,34S)-28-[(2S)-2,3-Dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0~3,11~.0~4,9~.0~1 6,20~]hexatriaconta-3,5,8,10-tetraene-15,21,24,26,29,32,35-heptone | C35H48N8O11S

(1R,14S,18R,20R,23R,28R,31R,34S)-28-[(2S)-2,3-Dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.01 6,20]hexatriaconta-3,5,8,10-tetraene-15,21,24,26,29,32,35-heptone

  • Molecular FormulaC35H48N8O11S
  • Average mass788.868 Da
  • Monoisotopic mass788.316345 Da
  • ChemSpider ID111311194

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,14S,18R,20R,23R,28R,31R,34S)-28-[(2S)-2,3-Dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.01 6,20]hexatriaconta-3,5,8,10-tetraen-15,21,24,26,29,32,35-hepton [German] [ACD/IUPAC Name]
(1R,14S,18R,20R,23R,28R,31R,34S)-28-[(2S)-2,3-Dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1R)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.01 6,20]hexatriaconta-3,5,8,10-tetraene-15,21,24,26,29,32,35-heptone [ACD/IUPAC Name]
(1R,14S,18R,20R,23R,28R,31R,34S)-28-[(2S)-2,3-Dihydroxy-2-méthylpropyl]-18-hydroxy-34-[(1R)-1-hydroxyéthyl]-23,31-diméthyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.01 6,20]hexatriaconta-3,5,8,10-tétraène-15,21,24,26,29,32,35-heptone [French] [ACD/IUPAC Name]
18,9-(Iminoethanoiminoethanoiminoethanoiminomethano)-17H-pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indole-4,7,19,22,25,28,31(18H)-heptone, 29-[(2S)-2,3-dihydroxy-2-methylpropyl]-1 ,2,3,3a,5,6,8,9,10,13-decahydro-2-hydroxy-23-[(1R)-1-hydroxyethyl]-6,26-dimethyl-, (2R,3aR,6R,9R,18S,23S,26R,29R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1379.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 235.1±6.0 kJ/mol
Flash Point: 787.9±34.3 °C
Index of Refraction: 1.736
Molar Refractivity: 193.4±0.5 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -6.75
ACD/LogD (pH 5.5): -5.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 313 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 481.7±7.0 cm3

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