ChemSpider 2D Image | (1R,3R,4R,7R,8S,12S,13R)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0~1,10~.0~3,8~]heptadec-5-ene-11,16-dione | C20H21ClN2O8S2

(1R,3R,4R,7R,8S,12S,13R)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione

  • Molecular FormulaC20H21ClN2O8S2
  • Average mass516.972 Da
  • Monoisotopic mass516.042786 Da
  • ChemSpider ID40256621

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3R,4R,7R,8S,12S,13R)-4-Chlor-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-en-11,16-dion [German] [ACD/IUPAC Name]
(1R,3R,4R,7R,8S,12S,13R)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione [ACD/IUPAC Name]
(1R,3R,4R,7R,8S,12S,13R)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-diméthoxyphényl)-9-oxa-14,15-dithia-10,17-diazatétracyclo[10.3.2.01,10.03,8]heptadéc-5-ène-11,16-dione [French] [ACD/IUPAC Name]
11H-4,12a-(Iminomethano)-5H-[1,2,4]dithiazepino[4,3-b][1,2]benzoxazine-5,13-dione, 11-chloro-3,4,7a,8,11a,12-hexahydro-8,11a-dihydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-, (3R,4S,7aS,8R,11R,11aR,12aR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.17
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.07
Polar Surface Area: 188 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 97.4±5.0 dyne/cm
Molar Volume: 296.7±5.0 cm3

Click to predict properties on the Chemicalize site


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