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Search term: 95798016 (Found by CSID)
ChemSpider 2D Image | 5-epi-trithiopretrichodermamide A | C20H22N2O9S3

5-epi-trithiopretrichodermamide A

  • Molecular FormulaC20H22N2O9S3
  • Average mass530.592 Da
  • Monoisotopic mass530.048767 Da
  • ChemSpider ID95798016

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3S,4S,7R,8S,12S,13R)-3,4,7-Trihydroxy-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,3S,4S,7R,8S,12S,13R)-3,4,7-Trihydroxy-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,3S,4S,7R,8S,12S,13R)-3,4,7-Trihydroxy-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, 4,5,8a,9,12a,13-hexahydro-9,12,12a-trihydroxy-4-(2-hydroxy-3,4-dimethoxyphenyl)-, (4R,5S,8aS,9R,12S,12aS,13aR)- [ACD/Index Name]
5-epi-trithiopretrichodermamide A

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: 1.797
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.13
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.52
Polar Surface Area: 234 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 111.2±5.0 dyne/cm
Molar Volume: 296.4±5.0 cm3

Click to predict properties on the Chemicalize site


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