Basic information
- Standard SMILES
CCCNC1=C2CC(C)CC(OC)[C@@H](O)[C@H](C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O- InChIKey
WYFYMWZHGYHGAR-CTPSMGKJSA-N- Molecular formula
- C31H45N3O8
- Average molar mass
- 587.7 g/mol
Names & identifiers
- Preferred name
- 17-n-Propylamino-geldanamycin
- IUPAC
- [(4E,6Z,10E,12R,13S)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(propylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Names & synonyms
17-n-Propylamino-geldanamycinNSC662199SCHEMBL16225759WYFYMWZHGYHGAR-CTPSMGKJSA-NNSC-662199
Database identifiers
- PubChem CID
- 5472884
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
1 records
Compound notes
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