Retaspimycin Hydrochloride
[(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-hexaen-9-yl] carbamate;hydrochloride
Molecular Identity
Retaspimycin Hydrochloride
[(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-hexaen-9-yl] carbamate;hydrochloride
PubChem CID: 11685945
Retaspimycin hydrochloride is a hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has a role as an antineoplastic agent and a Hsp90 inhibitor. It contains a retaspimycin(1+).
2D Structure
Properties
C31H46ClN3O8
Molecular Formula
624.20
Molecular Weight
g/mol
623.2973
Exact Mass
Da
173
TPSA
May have limited oral absorption
7
H-Bond Donors
9
H-Bond Acceptors
999
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)C)OC)OC(=O)N)C)C)O)OC.ClIsomeric SMILES
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\C)C)O)OC.ClSynonyms(20)
retaspimycin hydrochlorideRetaspimycin HClIPI-504857402-63-2IPI-504 HYDROCHLORIDE928Q33Q049CHEBI:7195617-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate;hydrochlorideGeldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride((3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-21-(prop-2-enylamino)-17-azabicyclo(16.3.1)docosa-1(22),8,12,14,18,20-hexaen-10-yl) carbamate;hydrochlorideRefChem:178966IPI 504Retaspimycin hydrochloride [USAN]Retaspimycin (Hydrochloride)
Data from PubChem (NCBI)
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