(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

C28H38FN3O5S — CID 137476747

IUPAC(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
SMILESCC1=C/[C@@H](O)C[C@@H](F)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1
InChIInChI=1S/C28H38FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-/t19-,20-,21-,23-,26-/m1/s1
InChIKeyKLEDFLHTFKKQGJ-ZITBLJMASA-N
MW547.69 g/mol
LogP3.77
Rot. Bonds1

About (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione (PubChem CID 137476747) has the molecular formula C28H38FN3O5S and a molecular weight of 547.69 g/mol. Its IUPAC name is (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione.

Molecular Properties

Compound Name(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
PubChem CID137476747
Molecular FormulaC28H38FN3O5S
Molecular Weight547.69 g/mol
Exact Mass547.25
IUPAC Name(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
SMILESCC1=C/[C@@H](O)C[C@@H](F)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1
InChIInChI=1S/C28H38FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-/t19-,20-,21-,23-,26-/m1/s1
InChIKeyKLEDFLHTFKKQGJ-ZITBLJMASA-N
XLogP3.77
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?
The IUPAC name of (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione (CID 137476747) is (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione.
What is the SMILES notation for (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?
The canonical SMILES for (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione is CC1=C/[C@@H](O)C[C@@H](F)Cc2nc(cs2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1.
What is the InChIKey of (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?
The InChIKey is KLEDFLHTFKKQGJ-ZITBLJMASA-N. The full InChI is InChI=1S/C28H38FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-/t19-,20-,21-,23-,26-/m1/s1.
What are the key properties of (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?
(7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione has a molecular weight of 547.69 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R,11R,12E,17E,19E,21S,23R)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione is sourced from PubChem (CID 137476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).