[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate

C87H112B3F5O21 — CID 159505977

About [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate

[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (PubChem CID 159505977) has the molecular formula C87H112B3F5O21 and a molecular weight of 1621.26 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
• PubChem CID: 159505977
• Molecular Formula: C87H112B3F5O21
• Molecular Weight: 1621.26 g/mol
• Exact Mass: 1620.79
• IUPAC Name: [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
• SMILES: C=C[C@]1(C)C[C@@H](OC(=O)COc2cc3c(cc2F)COB3O)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/2C29H37BF2O7.C29H38BFO7/c1-6-27(4)12-22(39-23(33)14-37-21-10-18-17(9-19(21)31)13-38-30(18)36)28(5)15(2)7-8-29(16(3)26(27)35)11-20(32)24(34)25(28)29;1-6-27(4)12-20(39-21(33)14-37-19-8-7-17-13-38-30(36)22(17)23(19)32)28(5)15(2)9-10-29(16(3)26(27)35)11-18(31)24(34)25(28)29;1-6-27(4)13-22(38-23(32)15-36-19-8-7-18-14-37-30(35)20(18)11-19)28(5)16(2)9-10-29(17(3)26(27)34)12-21(31)24(33)25(28)29/h6,9-10,15-16,20,22,25-26,35-36H,1,7-8,11-14H2,2-5H3;6-8,15-16,18,20,25-26,35-36H,1,9-14H2,2-5H3;6-8,11,16-17,21-22,25-26,34-35H,1,9-10,12-15H2,2-5H3/t15-,16+,20+,22-,25+,26+,27-,28+,29+;15-,16+,18+,20-,25+,26+,27-,28+,29+;16-,17+,21+,22-,25+,26+,27-,28+,29+/m111/s1
• InChIKey: LZZKRLQZVNPNBS-QRJWLODBSA-N
• XLogP: 9.69
• TPSA: 306.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.26
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?

The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (CID 159505977) is [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.

What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?

The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is C=C[C@]1(C)C[C@@H](OC(=O)COc2cc3c(cc2F)COB3O)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(C[C@H](F)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.

What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?

The InChIKey is LZZKRLQZVNPNBS-QRJWLODBSA-N. The full InChI is InChI=1S/2C29H37BF2O7.C29H38BFO7/c1-6-27(4)12-22(39-23(33)14-37-21-10-18-17(9-19(21)31)13-38-30(18)36)28(5)15(2)7-8-29(16(3)26(27)35)11-20(32)24(34)25(28)29;1-6-27(4)12-20(39-21(33)14-37-19-8-7-17-13-38-30(36)22(17)23(19)32)28(5)15(2)9-10-29(16(3)26(27)35)11-18(31)24(34)25(28)29;1-6-27(4)13-22(38-23(32)15-36-19-8-7-18-14-37-30(35)20(18)11-19)28(5)16(2)9-10-29(17(3)26(27)34)12-21(31)24(33)25(28)29/h6,9-10,15-16,20,22,25-26,35-36H,1,7-8,11-14H2,2-5H3;6-8,15-16,18,20,25-26,35-36H,1,9-14H2,2-5H3;6-8,11,16-17,21-22,25-26,34-35H,1,9-10,12-15H2,2-5H3/t15-,16+,20+,22-,25+,26+,27-,28+,29+;15-,16+,18+,20-,25+,26+,27-,28+,29+;16-,17+,21+,22-,25+,26+,27-,28+,29+/m111/s1.

What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?

[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate has a molecular weight of 1621.26 g/mol, XLogP of 9.69, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate;[(1S,2R,3S,4S,6R,7R,8R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is sourced from PubChem (CID 159505977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).