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

C21H28FNO7 — CID 126636669

IUPAC(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
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/C21H28FNO7/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/h3-4,8-12,16,19-20,23-28H,5-7H2,1-2H3/b4-3+,15-8+/t11-,12+,16+,19?,20+/m1/s1
InChIKeyDBDVUSHTUGWKMO-GLVDYXMXSA-N
MW425.45 g/mol
LogP1.33
Rot. Bonds3

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

(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 126636669) has the molecular formula C21H28FNO7 and a molecular weight of 425.45 g/mol. Its IUPAC name is (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID126636669
Molecular FormulaC21H28FNO7
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
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/C21H28FNO7/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/h3-4,8-12,16,19-20,23-28H,5-7H2,1-2H3/b4-3+,15-8+/t11-,12+,16+,19?,20+/m1/s1
InChIKeyDBDVUSHTUGWKMO-GLVDYXMXSA-N
XLogP1.33
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 126636669) is (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one 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-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is DBDVUSHTUGWKMO-GLVDYXMXSA-N. The full InChI is InChI=1S/C21H28FNO7/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/h3-4,8-12,16,19-20,23-28H,5-7H2,1-2H3/b4-3+,15-8+/t11-,12+,16+,19?,20+/m1/s1.
What are the key properties of (4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 425.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 6 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-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 126636669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).