ChemSpider 2D Image | (3beta,5beta,12beta)-3-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-Ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)-2,4-pentadien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]eth yl}amino)-2-oxoethoxy]-12,14-dihydroxycard-20(22)-enolide | C60H82N4O13S2

(3β,5β,12β)-3-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-Ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)-2,4-pentadien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]eth yl}amino)-2-oxoethoxy]-12,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC60H82N4O13S2
  • Average mass1131.442 Da
  • Monoisotopic mass1130.531982 Da
  • ChemSpider ID28533763

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3β,5β,12β)-3-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-Ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)-2,4-pentadien-1-yliden]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethy l}amino)-2-oxoethoxy]-12,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,12β)-3-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-Ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)-2,4-pentadien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]eth yl}amino)-2-oxoethoxy]-12,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,12β)-3-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-Éthyl-3,3-diméthyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)-2,4-pentadién-1-ylidène]-3,3-diméthyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]éth yl}amino)-2-oxoéthoxy]-12,14-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[2-[[2-[[6-[(2Z)-2-[(2E,4E)-5-(1-ethyl-2,3-dihydro-3,3-dimethyl-5-sulfo-1H-indol-2-yl)-2,4-pentadien-1-ylidene]-2,3-dihydro-3,3-dimethyl-5-sulfo-1H-indol-1-yl]-1-oxohexyl]amino] ;ethyl]amino]-2-oxoethoxy]-12,14-dihydroxy-, (3β,5β,12β)- [ACD/Index Name]
3β-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}amino)-2-oxoet
3β-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}amino)-2-oxoethoxy]-12β,14-dihydroxy-5β-card-20(22)-enolide
Dig-Cy5
digoxigeninylated Cy5
digoxigenylated Cy5
hoxy]-12β,14-dihydroxy-5β-card-20(22)-enolide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 301.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 4.42
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 119.4±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 823.5±5.0 cm3

Click to predict properties on the Chemicalize site


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