(2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C44H54FNO15S — CID 87644814

IUPAC(2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(F)c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C44H54FNO15S/c1-7-9-25-34(48)21(2)10-8-15-44(6)32(61-44)18-29(24-12-14-30-27(17-24)46-22(3)62-30)57-33(47)19-31(43(4,5)39(25)52)59-42(55)56-20-23-11-13-28(26(45)16-23)58-41-37(51)35(49)36(50)38(60-41)40(53)54/h7,11-14,16-17,21,25,29,31-32,34-38,41,48-51H,1,8-10,15,18-20H2,2-6H3,(H,53,54)/t21-,25+,29-,31-,32-,34-,35-,36-,37+,38-,41+,44+/m0/s1
InChIKeySDTNMZOORWVJIJ-DAHDMNPFSA-N
MW887.97 g/mol
LogP5.23
Rot. Bonds9

About (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 87644814) has the molecular formula C44H54FNO15S and a molecular weight of 887.97 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID87644814
Molecular FormulaC44H54FNO15S
Molecular Weight887.97 g/mol
Exact Mass887.32
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(F)c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C44H54FNO15S/c1-7-9-25-34(48)21(2)10-8-15-44(6)32(61-44)18-29(24-12-14-30-27(17-24)46-22(3)62-30)57-33(47)19-31(43(4,5)39(25)52)59-42(55)56-20-23-11-13-28(26(45)16-23)58-41-37(51)35(49)36(50)38(60-41)40(53)54/h7,11-14,16-17,21,25,29,31-32,34-38,41,48-51H,1,8-10,15,18-20H2,2-6H3,(H,53,54)/t21-,25+,29-,31-,32-,34-,35-,36-,37+,38-,41+,44+/m0/s1
InChIKeySDTNMZOORWVJIJ-DAHDMNPFSA-N
XLogP5.23
TPSA241.00 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.97
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 87644814) is (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(F)c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SDTNMZOORWVJIJ-DAHDMNPFSA-N. The full InChI is InChI=1S/C44H54FNO15S/c1-7-9-25-34(48)21(2)10-8-15-44(6)32(61-44)18-29(24-12-14-30-27(17-24)46-22(3)62-30)57-33(47)19-31(43(4,5)39(25)52)59-42(55)56-20-23-11-13-28(26(45)16-23)58-41-37(51)35(49)36(50)38(60-41)40(53)54/h7,11-14,16-17,21,25,29,31-32,34-38,41,48-51H,1,8-10,15,18-20H2,2-6H3,(H,53,54)/t21-,25+,29-,31-,32-,34-,35-,36-,37+,38-,41+,44+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 887.97 g/mol, XLogP of 5.23, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-fluoro-4-[[(1S,3S,7S,10R,11S,12S,16R)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 87644814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).