(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C22H35FO5 — CID 59907698

IUPAC(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](CCF)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C22H35FO5/c1-5-17-12-15(3)19(24)9-7-14(2)6-8-18(10-11-23)28-21(26)13-20(25)16(4)22(17)27/h6-7,9,15-18,20,22,25,27H,5,8,10-13H2,1-4H3/b9-7+,14-6+/t15-,16+,17+,18+,20-,22-/m1/s1
InChIKeyKOVBNNKEQCVWKK-JJLKMLKSSA-N
MW398.52 g/mol
LogP3.53
Rot. Bonds3

About (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 59907698) has the molecular formula C22H35FO5 and a molecular weight of 398.52 g/mol. Its IUPAC name is (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID59907698
Molecular FormulaC22H35FO5
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](CCF)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C22H35FO5/c1-5-17-12-15(3)19(24)9-7-14(2)6-8-18(10-11-23)28-21(26)13-20(25)16(4)22(17)27/h6-7,9,15-18,20,22,25,27H,5,8,10-13H2,1-4H3/b9-7+,14-6+/t15-,16+,17+,18+,20-,22-/m1/s1
InChIKeyKOVBNNKEQCVWKK-JJLKMLKSSA-N
XLogP3.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 59907698) is (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](CCF)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O.
What is the InChIKey of (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is KOVBNNKEQCVWKK-JJLKMLKSSA-N. The full InChI is InChI=1S/C22H35FO5/c1-5-17-12-15(3)19(24)9-7-14(2)6-8-18(10-11-23)28-21(26)13-20(25)16(4)22(17)27/h6-7,9,15-18,20,22,25,27H,5,8,10-13H2,1-4H3/b9-7+,14-6+/t15-,16+,17+,18+,20-,22-/m1/s1.
What are the key properties of (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 398.52 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7S,9R,11E,13E,16S)-7-ethyl-16-(2-fluoroethyl)-4,6-dihydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 59907698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).