ChemSpider 2D Image | 1-[(7S,8S,12S,13S,14S)-10-Acetyl-13,14-dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-1-oxa-6,10-diazacyclopentadecan-6-yl]-2-{[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon e | C37H53N5O7S

1-[(7S,8S,12S,13S,14S)-10-Acetyl-13,14-dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-1-oxa-6,10-diazacyclopentadecan-6-yl]-2-{[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon e

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.366577 Da
  • ChemSpider ID80830148

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-[(7S,8S,12S,13S,14S)-10-Acetyl-13,14-dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-1-oxa-6,10-diazacyclopentadecan-6-yl]-2-{[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-[(7S,8S,12S,13S,14S)-10-Acetyl-13,14-dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-1-oxa-6,10-diazacyclopentadecan-6-yl]-2-{[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon e [ACD/IUPAC Name]
1-[(7S,8S,12S,13S,14S)-10-Acétyl-13,14-dihydroxy-8-isopropyl-12-méthoxy-7-(3-méthoxyphényl)-1-oxa-6,10-diazacyclopentadécan-6-yl]-2-{[4-méthyl-5-(3-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}éthanon e [French] [ACD/IUPAC Name]
Ethanone, 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-(1-methylethyl)-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[[4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]th io]- [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: 894.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.2±3.0 kJ/mol
Flash Point: 494.5±37.1 °C
Index of Refraction: 1.598
Molar Refractivity: 194.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.65
ACD/KOC (pH 5.5): 4208.38
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 811.72
ACD/KOC (pH 7.4): 4208.77
Polar Surface Area: 165 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 571.4±7.0 cm3

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