ChemSpider 2D Image | homodolastatin 16 | C48H72N6O10

homodolastatin 16

  • Molecular FormulaC48H72N6O10
  • Average mass893.120 Da
  • Monoisotopic mass892.531006 Da
  • ChemSpider ID10258245

  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

(6R,9R,11aS,23aS,31aS)-6-[(2R)-2-Butanyl]-9,21-diisopropyl-7,17,20-trimethyl-29-(1-phenyl-2-propanyl)octadecahydro-5H,11H,19H-tripyrrolo[1,2-d:1',2'-m:1'',2''-s][1,7,4,10,13,16,19,22]dioxahexaazacyclo pentacosin-5,8,11,16,19,23,28,31(9H,17H,20H)-octon [German] [ACD/IUPAC Name]
(6R,9R,11aS,23aS,31aS)-6-[(2R)-2-Butanyl]-9,21-diisopropyl-7,17,20-trimethyl-29-(1-phenyl-2-propanyl)octadecahydro-5H,11H,19H-tripyrrolo[1,2-d:1',2'-m:1'',2''-s][1,7,4,10,13,16,19,22]dioxahexaazacyclo pentacosine-5,8,11,16,19,23,28,31(9H,17H,20H)-octone [ACD/IUPAC Name]
(6R,9R,11aS,23aS,31aS)-6-[(2R)-2-Butanyl]-9,21-diisopropyl-7,17,20-triméthyl-29-(1-phényl-2-propanyl)octadécahydro-5H,11H,19H-tripyrrolo[1,2-d:1',2'-m:1'',2''-s][1,7,4,10,13,16,19,22]dioxahexaazacyclo pentacosine-5,8,11,16,19,23,28,31(9H,17H,20H)-octone [French] [ACD/IUPAC Name]
5H,11H,19H-Tripyrrolo[1,2-d:1',2'-m:1'',2''-s][1,7,4,10,13,16,19,22]dioxahexaazacyclopentacosine-5,8,11,16,19,23,28,31(9H,17H,20H)-octone, octadecahydro-7,17,20-trimethyl-9,21-bis(1-methylethyl)-29-(1 -methyl-2-phenylethyl)-6-[(1R)-1-methylpropyl]-, (6R,9R,11aS,23aS,31aS)- [ACD/Index Name]
homodolastatin 16

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1103.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.6±3.0 kJ/mol
Flash Point: 621.2±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 240.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.85
ACD/KOC (pH 5.5): 216.42
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.85
ACD/KOC (pH 7.4): 216.42
Polar Surface Area: 192 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 727.5±5.0 cm3

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