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Substance Name: Retaspimycin hydrochloride [USAN]
RN: 857402-63-2
UNII: 928Q33Q049
InChIKey: OIRUWDYJGMHDHJ-AFXVCOSJSA-N

Note

  • An aminoquinone macrocyclic compound; shares the ability of geldanamycin to bind to heat shock protein 90 and GRP94; IPI-504 is the hydroquinone chloride salt which is more water soluble.

Molecular Formula

  • C31-H45-N3-O8.Cl-H

Molecular Weight

  • 624.1704
 

Classification Codes

  • Antineoplastic, Hsp 90 Inhibitor
  • Hsp 90 Inhibitor
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Names and Synonyms

Name of Substance

  • 17-(Allylamino)-17-demethoxygeldanamycin
  • Retaspimycin hydrochloride [USAN]

Synonyms

  • (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-Trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexen-9-yl carbamate hydrochloride
  • 17-AAG
  • 17-allyl-aminogeldanamycin
  • 17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride
  • Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride
  • IPI 504
  • IPI-504
  • NSC-330507
  • Retaspimycin hydrochloride
  • UNII-928Q33Q049

Registry Numbers

CAS Registry Number

  • 857402-63-2

FDA UNII

  • 928Q33Q049

System Generated Number

  • 0857402632

Molecular Formulas

Molecular Formula

  • C31-H45-N3-O8.Cl-H

Molecular Formula Fragments

  • C31-H45-N3-O8
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1

InChIKey

OIRUWDYJGMHDHJ-AFXVCOSJSA-N

Smiles

Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)cc(O)c2NCC=C