ChemSpider 2D Image | (3S,6S,9S,16R,21aS)-6-[(2R)-2-Butanyl]-3-[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyl(12-~14~C)dodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C3014CH53N5O7

(3S,6S,9S,16R,21aS)-6-[(2R)-2-Butanyl]-3-[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyl(12-14C)dodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

  • Molecular FormulaC3014CH53N5O7
  • Average mass609.774 Da
  • Monoisotopic mass609.397766 Da
  • ChemSpider ID8707184

  • defined stereocentres - 5 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S,6S,9S,16R,21aS)-6-[(2R)-2-Butanyl]-3-[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyl(12-14C)dodecahydropyrrolo[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)-6-[(2R)-2-Butanyl]-3-[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyl(12-14C)dodecahydropyrrolo[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)-6-[(2R)-2-Butanyl]-3-[(2S)-2-butanyl]-16-isobutyl-5,8,9-triméthyl(12-14C)dodécahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(11H,16H)-hexone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone-12-14C, dodecahydro-5,8,9-trimethyl-6-[(1R)-1-methylpropyl]-3-[(1S)-1-methylpropyl]-16-(2-methylpropyl)-, (3S, ;6S,9S,16R,21aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 162.7±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 523.0±5.0 cm3

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