ChemSpider 2D Image | ARENAMIDE B | C34H53N5O7

ARENAMIDE B

  • Molecular FormulaC34H53N5O7
  • Average mass643.814 Da
  • Monoisotopic mass643.394470 Da
  • ChemSpider ID24623684
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,6S,9S,12S,19S)-3-Benzyl-19-[(2S)-2-hexanyl]-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,19S)-3-Benzyl-19-[(2S)-2-hexanyl]-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6S,9S,12S,19S)-3-Benzyl-19-[(2S)-2-hexanyl]-9-isobutyl-12-isopropyl-6-méthyl-1-oxa-4,7,10,13,16-pentaazacyclononadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone, 6-methyl-12-(1-methylethyl)-19-[(1S)-1-methylpentyl]-9-(2-methylpropyl)-3-(phenylmethyl)-, (3S,6S,9S,12S,19S)- [ACD/Index Name]
ARENAMIDE B
(3S,6S,9S,12S,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone
  • Miscellaneous
    • Chemical Class:

      A 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete <ital>Salinispora arenicola</ital>; it has been found to block tumour necrosis factor (TNF)-induced activation of NF<greek>kappa</greek>B-Luc human embryonic kidney cells. ChEBI CHEBI:65434

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 981.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.2±3.0 kJ/mol
Flash Point: 547.3±34.3 °C
Index of Refraction: 1.479
Molar Refractivity: 173.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.00
ACD/KOC (pH 5.5): 682.68
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.00
ACD/KOC (pH 7.4): 682.68
Polar Surface Area: 172 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 610.2±3.0 cm3

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