ChemSpider 2D Image | Verticillin A | C30H28N6O6S4

Verticillin A

  • Molecular FormulaC30H28N6O6S4
  • Average mass696.840 Da
  • Monoisotopic mass696.095337 Da
  • ChemSpider ID16736089
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2R,3S,11S,14R)-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-1 5,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-13,17-dion [German] [ACD/IUPAC Name]
(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2R,3S,11S,14R)-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-1 5,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione [ACD/IUPAC Name]
(1S,2S,3S,11R,14S)-2-Hydroxy-3-[(1R,2R,3S,11S,14R)-2-hydroxy-14,18-diméthyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadéca-4,6,8-trién-3-yl]-14,18-diméthyl-1 5,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadéca-4,6,8-triène-13,17-dione [French] [ACD/IUPAC Name]
3,11a-(Iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indole-4,12(3H)-dione, 5a,6,10b,11-tetrahydro-11-hydroxy-3,13-dimethyl-10b-[(3R,5aS,10bS,11R,11aR)-3,4,5a,6-tetrahydro-11-hydroxy-3, 13-dimethyl-4,12-dioxo-3,11a-(iminomethano)-11aH-[1,2,4]dithiazino[4',3':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-, (3S,5aR,10bS,11S,11aS)- [ACD/Index Name]
32164-16-2 [RN]
Verticillin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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