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Search term: 60958460 (Found by CSID)
ChemSpider 2D Image | penicisulfuranol C | C21H22N2O9S3

penicisulfuranol C

  • Molecular FormulaC21H22N2O9S3
  • Average mass542.602 Da
  • Monoisotopic mass542.048767 Da
  • ChemSpider ID60958460

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,9R,13R,15S,16R,19R,20S)-15,16,19-Trihydroxy-4,5-dimethoxy-24-methyl-2,21-dioxa-10,11,12-trithia-22,24-diazahexacyclo[11.10.2.01,9.03,8.013,22.015,20]pentacosa-3,5,7,17-tetraen-23,25-dion [German] [ACD/IUPAC Name]
(1R,9R,13R,15S,16R,19R,20S)-15,16,19-Trihydroxy-4,5-dimethoxy-24-methyl-2,21-dioxa-10,11,12-trithia-22,24-diazahexacyclo[11.10.2.01,9.03,8.013,22.015,20]pentacosa-3,5,7,17-tetraene-23,25-dione [ACD/IUPAC Name]
(1R,9R,13R,15S,16R,19R,20S)-15,16,19-Trihydroxy-4,5-diméthoxy-24-méthyl-2,21-dioxa-10,11,12-trithia-22,24-diazahexacyclo[11.10.2.01,9.03,8.013,22.015,20]pentacosa-3,5,7,17-tétraène-23,25-dione [French] [ACD/IUPAC Name]
8H,15H-15a,7a-(Iminomethano)-4bH-benzofuro[2',3':7,8][1,2,3,5]trithiazocino[5,4-b][1,2]benzoxazine-15,18-dione, 8a,9,12,12a-tetrahydro-8a,9,12-trihydroxy-1,2-dimethoxy-17-methyl-, (4bR,7aR,8aS,9R,12R, 12aS,15aR)- [ACD/Index Name]
penicisulfuranol C

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

Density: 1.8±0.1 g/cm3
Boiling Point: 793.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.1±3.0 kJ/mol
Flash Point: 433.8±35.7 °C
Index of Refraction: 1.806
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 97.71
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 97.71
Polar Surface Area: 214 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 109.0±5.0 dyne/cm
Molar Volume: 301.1±5.0 cm3

Click to predict properties on the Chemicalize site


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