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Alvespimycin

PubChem CID: 5288674

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Compound Synonyms alvespimycin, 17-DMAG, 467214-20-6, Alvespimycin [INN], DMAG, alvespimicina, alvespimycine, CHEBI:65324, 17-dimethylaminoethylamino-17-demethoxygeldanamycin, 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin, NSC707545, UNII-001L2FE0M3, 150270-08-9, NSC-707545, 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN, ALVESPIMYCIN [WHO-DD], [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-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, 001L2FE0M3, 17-dimethylaminoethylamino-17-demethoxy-geldanamycin, 17-(dimethylaminoethylamino)-17-demethoxy-geldanamycin, ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-dimethylaminoethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-4,6,10,18,21-pentaen-9-yl) carbamate, (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, 17-(DIMETHYLAMINOETHYLAMINO)-17-DEMETHOXYGELDANAMYCIN HCL, 17-Dimethylaminogeldanamycin, GELDANAMYCIN, 17-DEMETHOXY-17-((2-(DIMETHYLAMINO)ETHYL)AMINO)-, (4E,6Z,10E,12S,13R,16R)-19-(2-(Dimethylamino)ethylamino)-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, (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, [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate, KOS1022, KOS 1022, 17DMAG, alvespimycinum, ((3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(2-(dimethylamino)ethylamino)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo(16.3.1)docosa-1(21),8,12,14,18-pentaen-10-yl) carbamate, ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-(dimethylamino)ethylamino)-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, GTPL9828, SCHEMBL5449716, CHEBI:94772, DTXSID00963646, KUFRQPKVAWMTJO-LMZWQJSESA-N, EX-A1103, BDBM50005781, AA43412, CS-0912, DB12442, AC-33174, HY-10389, M03709, A1-50459, Q4552287, BRD-K83988098-001-02-0, BRD-K83988098-003-01-8, BRD-K83988098-003-03-4, Dimethylaminoethylamino-17-demethoxygeldanamycin, 17-, 17-Demethoxy-17-[[2-(dimethylamino)ethyl]amino]geldanamycin, Geldanamycin,17-demethoxy-17-((2-(dimethylamino)ethyl)amino)-
Topological Polar Surface Area 170.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1230.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id P07900, P41148, P08238, Q99814, n.a., Q16665, P0DTD1
Iupac Name [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-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
Prediction Hob 0.0
Target Id NPT1429, NPT211, NPT918
Xlogp 2.0
Molecular Formula C32H48N4O8
Prediction Swissadme 0.0
Inchi Key KUFRQPKVAWMTJO-LMZWQJSESA-N
Fcsp3 0.5625
Logs -2.914
Rotatable Bond Count 8.0
Logd 2.392
Compound Name Alvespimycin
Prediction Hob Swissadme 0.0
Exact Mass 616.347
Formal Charge 0.0
Monoisotopic Mass 616.347
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 616.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 3.0
Esol -5.0888872
Inchi InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC
Nring 2.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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