ChemSpider 2D Image | Alvespimycin | C32H48N4O8

Alvespimycin

  • Molecular FormulaC32H48N4O8
  • Average mass616.745 Da
  • Monoisotopic mass616.347229 Da
  • ChemSpider ID16744073

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Alvespimycin [INN] [USAN]
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(Dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate [ACD/IUPAC Name]
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(Dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-ylcarbamat [German] [ACD/IUPAC Name]
150270-08-9 [RN]
17-Dimethylaminoethylamino-17-demethoxygeldanamycin [Wiki]
2-azabicyclo[16.3.1]docosa-2,4,6,10,18,21-hexaene-20,22-dione, 19-[[2-(dimethylamino)ethyl]amino]-3,13-dihydroxy-9-(hydroxyiminomethoxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-, (2E,4E,6Z,8S,9S,10E,12S,13R,14S,16R)-
2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-19-[[2-(dimethylamino)ethyl]amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,1 4S,16R)- [ACD/Index Name]
2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-19-[[2-(dimethylamino)ethyl]amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-
467214-20-6 [RN]
alvespimicina [Spanish] [INN]
More...

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

001L2FE0M3 [DBID]
17DMAG [DBID]
17-DMAG [DBID]
8811 [DBID]
NChemBio.2007.10-comp8 [DBID]
UNII:001L2FE0M3 [DBID]
UNII-001L2FE0M3 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(<element>N</element>,<element>N</element>-dimethylamino)ethylamino group. ChEBI CHEBI:65324
      A 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. ChEBI CHEBI:65324

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

Density: 1.2±0.1 g/cm3
Boiling Point: 810.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.2±6.0 kJ/mol
Flash Point: 444.0±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 166.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 14.97
Polar Surface Area: 170 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 510.3±5.0 cm3

Click to predict properties on the Chemicalize site


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