Found 1 result

Search term: 78437505 (Found by CSID)
ChemSpider 2D Image | (1R,3R,4R,7R,8S,12S)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0~1,10~.0~3,8~]octadec-5-ene-11,17-dione | C20H21ClN2O8S3

(1R,3R,4R,7R,8S,12S)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione

  • Molecular FormulaC20H21ClN2O8S3
  • Average mass549.037 Da
  • Monoisotopic mass548.014832 Da
  • ChemSpider ID78437505

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,3R,4R,7R,8S,12S)-4-Chlor-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-en-11,17-dion [German] [ACD/IUPAC Name]
(1R,3R,4R,7R,8S,12S)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione [ACD/IUPAC Name]
(1R,3R,4R,7R,8S,12S)-4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-diméthoxyphényl)-9-oxa-14,15,16-trithia-10,18-diazatétracyclo[10.4.2.01,10.03,8]octadéc-5-ène-11,17-dione [French] [ACD/IUPAC Name]
12H-5,13a-(Iminomethano)-6H-[1,2,3,5]trithiazocino[5,4-b][1,2]benzoxazine-6,14-dione, 12-chloro-4,5,8a,9,12a,13-hexahydro-9,12a-dihydroxy-4-(2-hydroxy-3,4-dimethoxyphenyl)-, (5S,8aS,9R,12R,12aR,13aR)- [ACD/Index Name]
Chlorotrithiobrevamide

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.776
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.39
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.42
Polar Surface Area: 214 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 101.2±5.0 dyne/cm
Molar Volume: 310.4±5.0 cm3

Click to predict properties on the Chemicalize site


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