(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C23H28FNO6 — CID 58304974

IUPAC(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc(N3CCCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@@H]1C
InChIInChI=1S/C23H28FNO6/c1-13-10-17(24)21(28)22(29)18(26)7-5-6-15-11-16(25-8-3-4-9-25)12-19(27)20(15)23(30)31-14(13)2/h5-6,10-14,18,22,26-27,29H,3-4,7-9H2,1-2H3/b6-5+,17-10+/t13-,14-,18-,22-/m0/s1
InChIKeyXECZCLOAMSTVDM-JWVKBRPVSA-N
MW433.48 g/mol
LogP2.73
Rot. Bonds1

About (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58304974) has the molecular formula C23H28FNO6 and a molecular weight of 433.48 g/mol. Its IUPAC name is (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58304974
Molecular FormulaC23H28FNO6
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Name(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc(N3CCCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@@H]1C
InChIInChI=1S/C23H28FNO6/c1-13-10-17(24)21(28)22(29)18(26)7-5-6-15-11-16(25-8-3-4-9-25)12-19(27)20(15)23(30)31-14(13)2/h5-6,10-14,18,22,26-27,29H,3-4,7-9H2,1-2H3/b6-5+,17-10+/t13-,14-,18-,22-/m0/s1
InChIKeyXECZCLOAMSTVDM-JWVKBRPVSA-N
XLogP2.73
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58304974) is (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1OC(=O)c2c(O)cc(N3CCCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@@H]1C.
What is the InChIKey of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is XECZCLOAMSTVDM-JWVKBRPVSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-13-10-17(24)21(28)22(29)18(26)7-5-6-15-11-16(25-8-3-4-9-25)12-19(27)20(15)23(30)31-14(13)2/h5-6,10-14,18,22,26-27,29H,3-4,7-9H2,1-2H3/b6-5+,17-10+/t13-,14-,18-,22-/m0/s1.
What are the key properties of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 433.48 g/mol, XLogP of 2.73, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58304974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).