ChemSpider 2D Image | (1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.0~1,14~.0~3,12~.0~4,10~.0~15,20~]pentacosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acetate | C34H28N2O8S4

(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acetate

  • Molecular FormulaC34H28N2O8S4
  • Average mass720.855 Da
  • Monoisotopic mass720.072876 Da
  • ChemSpider ID8570538

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acet ate [ACD/IUPAC Name]
(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acetate
(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl-(2R)-hydroxy(phenyl)acet at [German] [ACD/IUPAC Name]
(2R)-Hydroxy(phényl)acétate de (1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phénylacétoxy)-8-oxa-22,23,24,25-tétrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tétraé n-5-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(2-phenylacetyl)oxy]-8H,15H-7a,14a-epitetrathio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyra zino[1,2-a]indol-5-yl ester, (αR)- [ACD/Index Name]
benzeneacetic acid, α-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-[(2-phenylacetyl)oxy]-8H,15H-7a,14a-epitetrathio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl ester, (αR)-
125187-54-4 [RN]
emethallicin B

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 187.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1865.94
ACD/KOC (pH 5.5): 7636.69
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1865.88
ACD/KOC (pH 7.4): 7636.47
Polar Surface Area: 224 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 92.9±5.0 dyne/cm
Molar Volume: 440.8±5.0 cm3

Click to predict properties on the Chemicalize site


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