ChemSpider 2D Image | (1S,2S,3S,11R,14S)-14-Acetyl-3-[(5aR,10bS,11R,11aS)-11a-disulfanyl-11-hydroxy-2-methyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl]-2-hydroxy-18-methyl-1 5,16-dithia-10,12,18-triazapentacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]octadeca-4,6,8-triene-13,17-dione | C30H28N6O7S4

(1S,2S,3S,11R,14S)-14-Acetyl-3-[(5aR,10bS,11R,11aS)-11a-disulfanyl-11-hydroxy-2-methyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl]-2-hydroxy-18-methyl-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

  • Molecular FormulaC30H28N6O7S4
  • Average mass712.839 Da
  • Monoisotopic mass712.090210 Da
  • ChemSpider ID32698104

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3S,11R,14S)-14-Acetyl-3-[(5aR,10bS,11R,11aS)-11a-disulfanyl-11-hydroxy-2-methyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl]-2-hydroxy-18-methyl-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)-14-Acetyl-3-[(5aR,10bS,11R,11aS)-11a-disulfanyl-11-hydroxy-2-methyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl]-2-hydroxy-18-methyl-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)-14-Acétyl-3-[(5aR,10bS,11R,11aS)-11a-disulfanyl-11-hydroxy-2-méthyl-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl]-2-hydroxy-18-méthyl-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]
11aH-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-11a-sulfenothioic acid, 10b-[(3S,5aR,10bS,11S,11aS)-3-acetyl-3,4,5a,6-tetrahydro-11-hydroxy-13-methyl-4,12-dioxo-3,11a-(iminomethano)-11aH-[1,2,4]dithiazin o[4',3':1,5]pyrrolo[2,3-b]indol-10b(11H)-yl]-1,2,3,4,5a,6,10b,11-octahydro-11-hydroxy-2-methyl-1,4-dioxo-, (5aR,10bS,11R,11aS)- [ACD/Index Name]
933785-95-6 [RN]
UNII-6Q3K31AIZE
verticillin G

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: 1.887
Molar Refractivity: 178.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 414.09
ACD/KOC (pH 5.5): 2539.43
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 58.80
ACD/KOC (pH 7.4): 360.61
Polar Surface Area: 278 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 123.4±5.0 dyne/cm
Molar Volume: 388.2±5.0 cm3

Click to predict properties on the Chemicalize site


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