ChemSpider 2D Image | Verticillin A | C30H28N6O6S4

Verticillin A

  • Molecular FormulaC30H28N6O6S4
  • Average mass696.840 Da
  • Monoisotopic mass696.095337 Da
  • ChemSpider ID32697772

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14',18,18'-tetramethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecan)-4,4',6,6',8,8'-hexaen-13,13',1 7,17'-tetron [German] [ACD/IUPAC Name]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14',18,18'-tetramethyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecane)-4,4',6,6',8,8'-hexaene-13,13' ,17,17'-tetrone [ACD/IUPAC Name]
(1S,1'S,2S,2'S,3S,3'S,11R,11'R,14S,14'S)-2,2'-Dihydroxy-14,14',18,18'-tétraméthyl-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadécane)-4,4',6,6',8,8'-hexaène-13,13' ,17,17'-tétrone [French] [ACD/IUPAC Name]
889640-30-6 [RN]
Verticillin A
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
32164-16-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4472654/
UNII-58I545M8NQ

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.925
Molar Refractivity: 176.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.95
ACD/KOC (pH 5.5): 2983.43
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.02
ACD/KOC (pH 7.4): 2983.87
Polar Surface Area: 247 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 128.4±5.0 dyne/cm
Molar Volume: 372.8±5.0 cm3

Click to predict properties on the Chemicalize site


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