21-[3-(4-Acetyloxyphenyl)-4-carboxy-1-oxobutoxy]-11beta,18-epoxy-18-hydroxypregn-4-ene-3,20-dione
Basic information
- Standard SMILES
CC(=O)Oc1ccc(C(CC(=O)O)CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H]4C[C@]23C(O)O4)cc1- InChIKey
YBAFNKKMUDSTGD-JDQXQVLZSA-N- Molecular formula
- C34H40O10
- Average molar mass
- 608.7 g/mol
Names & identifiers
- Preferred name
- 21-[3-(4-Acetyloxyphenyl)-4-carboxy-1-oxobutoxy]-11beta,18-epoxy-18-hydroxypregn-4-ene-3,20-dione
- IUPAC
- 3-(4-acetyloxyphenyl)-5-[2-[(1R,2S,5S,6S,14R,15S,16S)-18-hydroxy-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-2-yl]-2-oxoethoxy]-5-oxopentanoic acid
Names & synonyms
SCHEMBL11234471YBAFNKKMUDSTGD-JDQXQVLZSA-N21-[3-(4-Acetyloxyphenyl)-4-carboxy-1-oxobutoxy]-11beta,18-epoxy-18-hydroxypregn-4-ene-3,20-dione
Database identifiers
- PubChem CID
- 70544019
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,230
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Related reactions
2 records
Compound notes
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