ChemSpider 2D Image | (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate | C31H45N3O8

(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate

  • Molecular FormulaC31H45N3O8
  • Average mass587.704 Da
  • Monoisotopic mass587.320679 Da
  • ChemSpider ID32699242

  • 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

(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate [ACD/IUPAC Name]
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-ylcarbamat [German] [ACD/IUPAC Name]
2-Azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-3-one, 9-[(aminocarbonyl)oxy]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(2-propen-1-ylamino)-, (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R) - [ACD/Index Name]
Carbamate de (4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-diméthoxy-4,10,12,16-tétraméthyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaén-9-yle [French] [ACD/IUPAC Name]
857402-23-4 [RN]
IPI504
IPI-504;IPI504;IPI 504
retaspimycin [INN] [USAN]
UNII:BZF2ZM0I5Z

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

IPI 504 [DBID]
IPI-504 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochlo ride salt) in cancer treatment. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71975

    • Bio Activity:

      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-15263
      HSP MedChem Express HY-15263
      Retaspimycin(IPI 504) is a small-molecule inhibitor of heat shock protein 90 (HSP90) with antiproliferative and antineoplastic activities. MedChem Express http://www.medchemexpress.com/Lesinurad-sodium.html
      Retaspimycin(IPI 504) is a small-molecule inhibitor of heat shock protein 90 (HSP90) with antiproliferative and antineoplastic activities. ;IC50 Value:;Target: HSPRetaspimycin binds to and inhibits the cytosolic chaperone functions of HSP90, which maintains the stability and functional shape of many oncogenic signaling proteins and may be overexpressed or overactive in tumor cells. Retaspimycin-mediated inhibition of HSP90 promotes the proteasomal degradation of oncogenic signaling proteins in susceptible tumor cell populations, which may result in the induction of apoptosis. MedChem Express HY-15263

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

Density: 1.2±0.1 g/cm3
Boiling Point: 800.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 438.2±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 78.92
ACD/KOC (pH 5.5): 647.97
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 157.20
ACD/KOC (pH 7.4): 1290.71
Polar Surface Area: 173 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 476.8±5.0 cm3

Click to predict properties on the Chemicalize site


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