Basic information
- CAS
169521-90-8- Standard SMILES
COc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2- InChIKey
PTPZSJCARURTEJ-KSRBKZBZSA-N- Molecular formula
- C29H42N2O9
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.28903092
Names & identifiers
- Preferred name
- B0X89M7X7M
- IUPAC
- [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
Names & synonyms
B0X89M7X7MGQH2UNII-B0X89M7X7M169521-90-818,21-Didehydro-18,21-dideoxo-18,21-dihydroxygeldanamycinGeldanamycin, 18,21-didehydro-18,21-dideoxo-18,21-dihydroxy-CHEMBL125638
Database identifiers
- CAS
169521-90-8- PubChem CID
- 449246
- ChEMBL
CHEMBL125638- UNII
- B0X89M7X7M
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 936
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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