ChemSpider 2D Image | (1'R,2S,3'S,4'S,5R,7'R,10'R)-3'-Hydroxy-10'-(hydroxymethyl)-4,4,5,15'-tetramethyl-3,9',14'-trioxodihydro-3H-spiro[furan-2,5'-[11,12,13]trithia[8,15]diazatetracyclo[8.3.2.0~1,8~.0~3,7~]pentadecan]-4'-y l acetate | C20H26N2O8S3

(1'R,2S,3'S,4'S,5R,7'R,10'R)-3'-Hydroxy-10'-(hydroxymethyl)-4,4,5,15'-tetramethyl-3,9',14'-trioxodihydro-3H-spiro[furan-2,5'-[11,12,13]trithia[8,15]diazatetracyclo[8.3.2.01,8.03,7]pentadecan]-4'-y l acetate

  • Molecular FormulaC20H26N2O8S3
  • Average mass518.624 Da
  • Monoisotopic mass518.085144 Da
  • ChemSpider ID23330931

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1'R,2S,3'S,4'S,5R,7'R,10'R)-3'-Hydroxy-10'-(hydroxymethyl)-4,4,5,15'-tetramethyl-3,9',14'-trioxodihydro-3H-spiro[furan-2,5'-[11,12,13]trithia[8,15]diazatetracyclo[8.3.2.01,8.03,7]pentadecan]-4'-y
 l acetate [ACD/IUPAC Name]
(4R,5'R,6aR,8S,9S,9aS,10aR)-9a-hydroxy-4-(hydroxymethyl)-4',4',5',12-tetramethyl-3',5,11-trioxooctahydro-3'H,9H-spiro[4,10a-(epiminomethano)cyclopenta[4,5]pyrrolo[2,1-d][1,2,3,5]trithiazepine-8,2'-furan]-9-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471147/
sirodesmin J

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

Density: 1.6±0.1 g/cm3
Boiling Point: 776.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 423.3±35.7 °C
Index of Refraction: 1.709
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.06
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 54.06
Polar Surface Area: 210 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 87.0±5.0 dyne/cm
Molar Volume: 315.8±5.0 cm3

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