Found 1 result

Search term: 78437275 (Found by CSID)
ChemSpider 2D Image | (1R,3S,4R,7R,8S,12S)-3,4,7-Trihydroxy-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 | C20H22N2O9S2

(1R,3S,4R,7R,8S,12S)-3,4,7-Trihydroxy-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 FormulaC20H22N2O9S2
  • Average mass498.527 Da
  • Monoisotopic mass498.076660 Da
  • ChemSpider ID78437275

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,3S,4R,7R,8S,12S)-3,4,7-Trihydroxy-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,3S,4R,7R,8S,12S)-3,4,7-Trihydroxy-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,3S,4R,7R,8S,12S)-3,4,7-Trihydroxy-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, 3,4,7a,8,11a,12-hexahydro-8,11,11a-trihydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-, (4S,7aS,8R,11R,11aS,12aR)- [ACD/Index Name]
pretrichodermamide 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: 1.778
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.53
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.82
Polar Surface Area: 209 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 107.4±5.0 dyne/cm
Molar Volume: 282.7±5.0 cm3

Click to predict properties on the Chemicalize site


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