ChemSpider 2D Image | Destruxin B | C30H51N5O7

Destruxin B

  • Molecular FormulaC30H51N5O7
  • Average mass593.755 Da
  • Monoisotopic mass593.378845 Da
  • ChemSpider ID9299946

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6S,9S,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-1,4,7,10,14,17(11H,16H)-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone [ACD/IUPAC Name]
(3S,6S,9S,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-5,8,9-triméthyldodécahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(11H,16H)-hexone [French] [ACD/IUPAC Name]
2503-26-6 [RN]
Destruxin B
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, dodecahydro-5,8,9-trimethyl-6-(1-methylethyl)-3-[(1S)-1-methylpropyl]-16-(2-methylpropyl)-, (3S,6S,9S,16R,21aS) - [ACD/Index Name]
(3R,10S,13S,16S,19S)-16-[(2S)-Butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
(3R,10S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
cyclo[N(Me)Ala-bAla-D-OLeu-Pro-Ile-DL-N(Me)Val]
cyclo[N-methyl-L-alanyl-β-alanyl-(2R)-2-hydroxy-4-methylpentanoyl-L-prolyl-L-isoleucyl-N-methyl-L-valyl]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7R6CR62KFE [DBID]
UNII:7R6CR62KFE [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 875.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 483.0±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.86
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.47
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.47
Polar Surface Area: 145 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 507.0±5.0 cm3

Click to predict properties on the Chemicalize site


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