Basic information
- CAS
72017-85-7- Standard SMILES
CCC1C(O)C(O)(C(O)C(=O)O)OC(CC2CC(OC)C(C)C3(O2)OC(C)(C2CCC(C4CCC(C5OC(C)(O)C(C)C(OC6CCC(OC)C(C)O6)C5C)O4)O2)C(OC2CCC(OC)C(C)O2)C3C)C1(C)OC- InChIKey
HSSQWCAMESAISF-UHFFFAOYSA-N- Molecular formula
- C54H92O20
- Average molar mass
- 1,061.3 g/mol
- Monoisotopic mass
- 1,060.61819532
Overview
structure
Names & identifiers
- Preferred name
- K 41B
- IUPAC
- 2-[4-ethyl-2,3-dihydroxy-6-[[2-[5-[5-[6-hydroxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-7-methoxy-3-(5-methoxy-6-methyloxan-2-yl)oxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-5-methoxy-5-methyloxan-2-yl]-2-hydroxyacetic acid
Names & synonyms
K 41B72017-85-7K-41BRefChem:1507172-[4-Ethyl-2,3-dihydroxy-6-[[2-[5-[5-[6-hydroxy-4-(5-methoxy-6-methyloxan-2-yl)oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-7-methoxy-3-(5-methoxy-6-methyloxan-2-yl)oxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-5-methoxy-5-methyloxan-2-yl]-2-hydroxyacetic acidSCHEMBL30049380Antibiotic K 41, 15-O-demethyl-15-O-(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)-, (15(2S,5S,6R))-
Database identifiers
- CAS
72017-85-7- PubChem CID
- 191997
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 16
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 1,880
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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