ChemSpider 2D Image | (1R,4S,5S,12R)-2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0~1,14~.0~3,12~.0~4,10~.0~15,20~]tricosa-6,9,15,17,19-pentaen-5-yl (3S)-3-hydroxyoctanoate | C26H28N2O6S2

(1R,4S,5S,12R)-2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl (3S)-3-hydroxyoctanoate

  • Molecular FormulaC26H28N2O6S2
  • Average mass528.640 Da
  • Monoisotopic mass528.138855 Da
  • ChemSpider ID44210901

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4S,5S,12R)-2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl (3S)-3-hydroxyoctanoate [ACD/IUPAC Name]
(1R,4S,5S,12R)-2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl-(3S)-3-hydroxyoctanoat [German] [ACD/IUPAC Name]
(3S)-3-Hydroxyoctanoate de (1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaén-5-yle [French] [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (5S,5aS,7aR,14aR)-5,5a-dihydro-7,14-dioxo-8H,15H-7a,14a-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl ester, (3S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 821.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.2±3.0 kJ/mol
Flash Point: 450.8±34.3 °C
Index of Refraction: 1.714
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 629.96
ACD/KOC (pH 5.5): 3510.32
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 629.96
ACD/KOC (pH 7.4): 3510.33
Polar Surface Area: 147 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 351.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement