ChemSpider 2D Image | mollamide B | C36H52N6O6S

mollamide B

  • Molecular FormulaC36H52N6O6S
  • Average mass696.900 Da
  • Monoisotopic mass696.366882 Da
  • ChemSpider ID23328287

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(2S,5S,8S,14S,17S,20R)-14-Benzyl-2,17-diisopropyl-5-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.08,12]tricos-1(23)-en-4,7,13,16,19-penton [German] [ACD/IUPAC Name]
(2S,5S,8S,14S,17S,20R)-14-Benzyl-2,17-diisopropyl-5-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone [ACD/IUPAC Name]
(2S,5S,8S,14S,17S,20R)-14-Benzyl-2,17-diisopropyl-5-{(1R)-1-[(2-méthyl-3-butén-2-yl)oxy]éthyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.08,12]tricos-1(23)-ène-4,7,13,16,19-pentone [French] [ACD/IUPAC Name]
10,7-Nitrilo-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16]thiapentaazacyclononadecine-1,4,11,14,17(10H)-pentone, 3-[(1R)-1-[(1,1-dimethyl-2-propen-1-yl)oxy]ethyl]-2,3,5,6,12,13,15,16,19,20,21,21a-dodecahydro-6 ,13-bis(1-methylethyl)-16-(phenylmethyl)-, (3S,6S,10R,13S,16S,21aS)- [ACD/Index Name]
mollamide B
(3S,6S,10R,13S,16S,21aS)-16-benzyl-3-{(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-6,13-di(propan-2-yl)dodecahydro-9H-10,7-(azeno)pyrrolo[2,1-i][1,4,7,10,13,16]thiapentaazacyclononadecine-1,4,11,14,17(10H)-pentone
10,7-nitrilo-1H,9H-pyrrolo[2,1-i][1,4,7,10,13,16]thiapentaazacyclononadecine-1,4,11,14,17(10H)-pentone, 3-[(1R)-1-[(1,1-dimethyl-2-propen-1-yl)oxy]ethyl]-2,3,5,6,12,13,15,16,19,20,21,21a-dodecahydro-6,13-bis(1-methylethyl)-16-(phenylmethyl)-, (3S,6S,10R,13S,16S,21aS)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 966.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.0±3.0 kJ/mol
Flash Point: 538.4±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 190.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 119.88
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.65
ACD/KOC (pH 7.4): 120.13
Polar Surface Area: 184 Å2
Polarizability: 75.3±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 536.7±7.0 cm3

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