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

C21H26FNO7 — CID 10238039

IUPAC(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C(/F)C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H26FNO7/c1-11-8-15(22)19(27)20(28)16(25)5-3-4-13-9-14(23-6-7-24)10-17(26)18(13)21(29)30-12(11)2/h3-4,8-12,16,20,23-26,28H,5-7H2,1-2H3/b4-3+,15-8+/t11-,12+,16+,20+/m1/s1
InChIKeySHSNZFWKECCFOP-HSKXVXMZSA-N
MW423.44 g/mol
LogP1.54
Rot. Bonds3

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

(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 10238039) has the molecular formula C21H26FNO7 and a molecular weight of 423.44 g/mol. Its IUPAC name is (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID10238039
Molecular FormulaC21H26FNO7
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC Name(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C(/F)C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H26FNO7/c1-11-8-15(22)19(27)20(28)16(25)5-3-4-13-9-14(23-6-7-24)10-17(26)18(13)21(29)30-12(11)2/h3-4,8-12,16,20,23-26,28H,5-7H2,1-2H3/b4-3+,15-8+/t11-,12+,16+,20+/m1/s1
InChIKeySHSNZFWKECCFOP-HSKXVXMZSA-N
XLogP1.54
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-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,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 10238039) is (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1/C=C(/F)C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is SHSNZFWKECCFOP-HSKXVXMZSA-N. The full InChI is InChI=1S/C21H26FNO7/c1-11-8-15(22)19(27)20(28)16(25)5-3-4-13-9-14(23-6-7-24)10-17(26)18(13)21(29)30-12(11)2/h3-4,8-12,16,20,23-26,28H,5-7H2,1-2H3/b4-3+,15-8+/t11-,12+,16+,20+/m1/s1.
What are the key properties of (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 423.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 10238039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).