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

C24H30FNO6 — CID 58304963

IUPAC(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-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(N3CCCCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@@H]1C
InChIInChI=1S/C24H30FNO6/c1-14-11-18(25)22(29)23(30)19(27)8-6-7-16-12-17(26-9-4-3-5-10-26)13-20(28)21(16)24(31)32-15(14)2/h6-7,11-15,19,23,27-28,30H,3-5,8-10H2,1-2H3/b7-6+,18-11+/t14-,15-,19-,23-/m0/s1
InChIKeyHNDMVAJHEHDYRB-NRVDWTPZSA-N
MW447.50 g/mol
LogP3.13
Rot. Bonds1

About (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-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-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58304963) has the molecular formula C24H30FNO6 and a molecular weight of 447.50 g/mol. Its IUPAC name is (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-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-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58304963
Molecular FormulaC24H30FNO6
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-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(N3CCCCC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\[C@@H]1C
InChIInChI=1S/C24H30FNO6/c1-14-11-18(25)22(29)23(30)19(27)8-6-7-16-12-17(26-9-4-3-5-10-26)13-20(28)21(16)24(31)32-15(14)2/h6-7,11-15,19,23,27-28,30H,3-5,8-10H2,1-2H3/b7-6+,18-11+/t14-,15-,19-,23-/m0/s1
InChIKeyHNDMVAJHEHDYRB-NRVDWTPZSA-N
XLogP3.13
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.13
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-piperidin-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-piperidin-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-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58304963) is (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-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-piperidin-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-piperidin-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(N3CCCCC3)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-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is HNDMVAJHEHDYRB-NRVDWTPZSA-N. The full InChI is InChI=1S/C24H30FNO6/c1-14-11-18(25)22(29)23(30)19(27)8-6-7-16-12-17(26-9-4-3-5-10-26)13-20(28)21(16)24(31)32-15(14)2/h6-7,11-15,19,23,27-28,30H,3-5,8-10H2,1-2H3/b7-6+,18-11+/t14-,15-,19-,23-/m0/s1.
What are the key properties of (4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-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-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 447.50 g/mol, XLogP of 3.13, 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-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58304963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).