Basic information
- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
JDZWFSIFQRMXQN-CKZFDKJMSA-N- Molecular formula
- C34H45F9O4
- Average molar mass
- 688.7 g/mol
- Monoisotopic mass
- 688.3174139
Names & identifiers
- Preferred name
- 10-[3,17beta-Dihydroxyestra-1,3,5(10)-trien-7alpha-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
- IUPAC
- 10-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
Names & synonyms
10-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acidSCHEMBL5360746CHEMBL1627809DTXSID70134803410-[3,17beta-dihydroxyestra-1,3,5(10)-trien -7alpha-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid10-[3,17beta-Dihydroxyestra-1,3,5(10)-trien-7alpha-yl]-2-[2-(perfluorobutyl)ethyl]decanoic acid
Database identifiers
- PubChem CID
- 53318530
- DTXSID
DTXSID701348034- ChEMBL
CHEMBL1627809
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 15
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
2 records
Compound notes
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