ChemSpider 2D Image | (1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0~1,14~.0~3,12~.0~4,10~.0~15,20~]tricosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acetate | C34H28N2O8S2

(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acetate

  • Molecular FormulaC34H28N2O8S2
  • Average mass656.725 Da
  • Monoisotopic mass656.128723 Da
  • ChemSpider ID143990

  • 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-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl (2R)-hydroxy(phenyl)acetate [ACD/IUPAC Name]
(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetoxy)-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl-(2R)-hydroxy(phenyl)acetat [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-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tétraén-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-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazin o[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-epidithio-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl ester, (αR)-
125187-56-6 [RN]
Benzeneacetic acid, α-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-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, (5S-(5α(S*),5aα,7aβ,12α,12aα,14aβ))-
emethallicin A

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: 1.766
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.33
ACD/KOC (pH 5.5): 5006.04
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.31
ACD/KOC (pH 7.4): 5005.90
Polar Surface Area: 173 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 87.2±5.0 dyne/cm
Molar Volume: 413.5±5.0 cm3

Click to predict properties on the Chemicalize site


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