prop-2-enyl (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-carboxylate

C47H58FNO15S — CID 87645686

IUPACprop-2-enyl (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-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@H](CC=C)C(=O)C3(C)C)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C47H58FNO15S/c1-8-11-28-37(51)24(3)12-10-17-47(7)35(64-47)21-32(27-14-16-33-30(20-27)49-25(4)65-33)60-36(50)22-34(46(5,6)42(28)55)62-45(57)59-23-26-13-15-31(29(48)19-26)61-44-40(54)38(52)39(53)41(63-44)43(56)58-18-9-2/h8-9,13-16,19-20,24,28,32,34-35,37-41,44,51-54H,1-2,10-12,17-18,21-23H2,3-7H3/t24-,28-,32-,34-,35-,37-,38-,39-,40+,41-,44+,47+/m0/s1
InChIKeyLJBBNWMBEGWAHE-NSBAHPONSA-N
MW928.04 g/mol
LogP5.87
Rot. Bonds11

About prop-2-enyl (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-carboxylate

prop-2-enyl (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-carboxylate (PubChem CID 87645686) has the molecular formula C47H58FNO15S and a molecular weight of 928.04 g/mol. Its IUPAC name is prop-2-enyl (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-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (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-carboxylate
PubChem CID87645686
Molecular FormulaC47H58FNO15S
Molecular Weight928.04 g/mol
Exact Mass927.35
IUPAC Nameprop-2-enyl (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-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@H](CC=C)C(=O)C3(C)C)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C47H58FNO15S/c1-8-11-28-37(51)24(3)12-10-17-47(7)35(64-47)21-32(27-14-16-33-30(20-27)49-25(4)65-33)60-36(50)22-34(46(5,6)42(28)55)62-45(57)59-23-26-13-15-31(29(48)19-26)61-44-40(54)38(52)39(53)41(63-44)43(56)58-18-9-2/h8-9,13-16,19-20,24,28,32,34-35,37-41,44,51-54H,1-2,10-12,17-18,21-23H2,3-7H3/t24-,28-,32-,34-,35-,37-,38-,39-,40+,41-,44+,47+/m0/s1
InChIKeyLJBBNWMBEGWAHE-NSBAHPONSA-N
XLogP5.87
TPSA230.00 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.04
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze prop-2-enyl (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-carboxylate 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 prop-2-enyl (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-carboxylate?
The IUPAC name of prop-2-enyl (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-carboxylate (CID 87645686) is prop-2-enyl (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-carboxylate.
What is the SMILES notation for prop-2-enyl (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-carboxylate?
The canonical SMILES for prop-2-enyl (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-carboxylate is C=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@H](CC=C)C(=O)C3(C)C)cc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (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-carboxylate?
The InChIKey is LJBBNWMBEGWAHE-NSBAHPONSA-N. The full InChI is InChI=1S/C47H58FNO15S/c1-8-11-28-37(51)24(3)12-10-17-47(7)35(64-47)21-32(27-14-16-33-30(20-27)49-25(4)65-33)60-36(50)22-34(46(5,6)42(28)55)62-45(57)59-23-26-13-15-31(29(48)19-26)61-44-40(54)38(52)39(53)41(63-44)43(56)58-18-9-2/h8-9,13-16,19-20,24,28,32,34-35,37-41,44,51-54H,1-2,10-12,17-18,21-23H2,3-7H3/t24-,28-,32-,34-,35-,37-,38-,39-,40+,41-,44+,47+/m0/s1.
What are the key properties of prop-2-enyl (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-carboxylate?
prop-2-enyl (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-carboxylate has a molecular weight of 928.04 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (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-carboxylate is sourced from PubChem (CID 87645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).