ChemSpider 2D Image | (1R,4S,5S,12R,15S,16S)-2,13-Dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0~1,14~.0~3,12~.0~4,10~.0~15,21~]tetracosa-6,9,17,20-tetraene-5,16-diyl (3S,3'S)bis(3-hydroxyoctanoate) | C34H44N2O10S2

(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraene-5,16-diyl (3S,3'S)bis(3-hydroxyoctanoate)

  • Molecular FormulaC34H44N2O10S2
  • Average mass704.851 Da
  • Monoisotopic mass704.243713 Da
  • ChemSpider ID40256642

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5,16-diyl-(3S,3'S)bis(3-hydroxyoctanoat) [German] [ACD/IUPAC Name]
(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraene-5,16-diyl (3S,3'S)bis(3-hydroxyoctanoate) [ACD/IUPAC Name]
(3S,3'S)Bis(3-hydroxyoctanoate) de (1R,4S,5S,12R,15S,16S)-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tétracosa-6,9,17,20-tétraène-5,16-diyle [French] [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (5S,5aS,7aR,13S,13aS,15aR)-5,5a,13,13a-tetrahydro-7,15-dioxo-8H,16H-7a,15a-epidithio-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl ester, (3S,3'S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 930.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.6±6.0 kJ/mol
Flash Point: 516.5±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 180.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 787.59
ACD/KOC (pH 5.5): 4118.80
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 787.59
ACD/KOC (pH 7.4): 4118.80
Polar Surface Area: 203 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 493.5±5.0 cm3

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