alvespimycin Report issue

Small molecule Experimental
AACT ChEMBL DrugBank MeSH PubChem

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Chemistry

Mol. Mass

616.76

ALogP

1.91

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
  • InChIKey: KUFRQPKVAWMTJO-LMZWQJSESA-N
    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
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL383824   ChEMBL
alvespimycin *

CHEMBL2105630   ChEMBL
alvespimycin hydrochloride

17-Dimethylaminoethylamino-17-demethoxygeldanamycin   Wikipedia

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