ChemSpider 2D Image | hirsutellide A | C36H48N4O8

hirsutellide A

  • Molecular FormulaC36H48N4O8
  • Average mass664.788 Da
  • Monoisotopic mass664.347229 Da
  • ChemSpider ID552702

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(6S,9R,15S,18R)-9,18-Dibenzyl-6,15-di[(2R)-2-butanyl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetraazacyclooctadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(6S,9R,15S,18R)-9,18-Dibenzyl-6,15-di[(2R)-2-butanyl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(6S,9R,15S,18R)-9,18-Dibenzyl-6,15-di[(2R)-2-butanyl]-4,13-diméthyl-1,10-dioxa-4,7,13,16-tétraazacyclooctadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
(6S,9R,15S,18R)-9,18-Dibenzyl-6,15-di[(2R)-butan-2-yl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone
1,10-Dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone, 4,13-dimethyl-6,15-bis[(1R)-1-methylpropyl]-9,18-bis(phenylmethyl)-, (6S,9R,15S,18R)- [ACD/Index Name]
hirsutellide A
9,18-Dibenzyl-6,15-di-sec-butyl-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetraaza-cyclooctadecane-2,5,8,11,14,17-hexaone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506512/
rel-(6R,9S,15R,18S)-9,18-dibenzyl-4,13-dimethyl-6,15-bis[(1S)-1-methylpropyl]-1,10-dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

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

AIDS220654 [DBID]
AIDS-220654 [DBID]
  • Miscellaneous

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

Density: 1.1±0.1 g/cm3
Boiling Point: 962.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 535.8±34.3 °C
Index of Refraction: 1.517
Molar Refractivity: 177.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.76
ACD/KOC (pH 5.5): 828.15
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.75
ACD/KOC (pH 7.4): 828.13
Polar Surface Area: 151 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 588.4±3.0 cm3

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