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

C20H24FNO6 — CID 58304450

IUPAC(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C20H24FNO6/c1-10-7-14(21)18(25)19(26)15(23)6-4-5-12-8-13(22-3)9-16(24)17(12)20(27)28-11(10)2/h4-5,7-11,15,19,22-24,26H,6H2,1-3H3/b5-4+,14-7+/t10-,11-,15-,19-/m0/s1
InChIKeyATTLYCPPXOUWGN-JCPJIQBMSA-N
MW393.41 g/mol
LogP2.18
Rot. Bonds1

About (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-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-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58304450) has the molecular formula C20H24FNO6 and a molecular weight of 393.41 g/mol. Its IUPAC name is (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-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-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58304450
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C20H24FNO6/c1-10-7-14(21)18(25)19(26)15(23)6-4-5-12-8-13(22-3)9-16(24)17(12)20(27)28-11(10)2/h4-5,7-11,15,19,22-24,26H,6H2,1-3H3/b5-4+,14-7+/t10-,11-,15-,19-/m0/s1
InChIKeyATTLYCPPXOUWGN-JCPJIQBMSA-N
XLogP2.18
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.18
H-Bond Donors ≤ 54
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-(methylamino)-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-(methylamino)-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-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58304450) is (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-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-(methylamino)-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-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@H](C)[C@H](C)OC2=O.
What is the InChIKey of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is ATTLYCPPXOUWGN-JCPJIQBMSA-N. The full InChI is InChI=1S/C20H24FNO6/c1-10-7-14(21)18(25)19(26)15(23)6-4-5-12-8-13(22-3)9-16(24)17(12)20(27)28-11(10)2/h4-5,7-11,15,19,22-24,26H,6H2,1-3H3/b5-4+,14-7+/t10-,11-,15-,19-/m0/s1.
What are the key properties of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-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-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 393.41 g/mol, XLogP of 2.18, 1 rotatable bonds, 4 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-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58304450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).