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

C29H38BFO8 — CID 155552544

IUPAC[(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESC[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@H](OC(=O)COc1ccc2c(c1F)B(O)OC2)C[C@@](C)([C@@H]1CO1)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H38BFO8/c1-15-7-9-29-10-8-18(32)25(29)28(15,4)20(11-27(3,21-13-37-21)26(34)16(29)2)39-22(33)14-36-19-6-5-17-12-38-30(35)23(17)24(19)31/h5-6,15-16,20-21,25-26,34-35H,7-14H2,1-4H3/t15-,16+,20-,21+,25+,26+,27+,28+,29+/m1/s1
InChIKeyZWYHLSYMBKTONV-ROUKMFECSA-N
MW544.43 g/mol
LogP2.54
Rot. Bonds5

About [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-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,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (PubChem CID 155552544) has the molecular formula C29H38BFO8 and a molecular weight of 544.43 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
PubChem CID155552544
Molecular FormulaC29H38BFO8
Molecular Weight544.43 g/mol
Exact Mass544.26
IUPAC Name[(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESC[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@H](OC(=O)COc1ccc2c(c1F)B(O)OC2)C[C@@](C)([C@@H]1CO1)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H38BFO8/c1-15-7-9-29-10-8-18(32)25(29)28(15,4)20(11-27(3,21-13-37-21)26(34)16(29)2)39-22(33)14-36-19-6-5-17-12-38-30(35)23(17)24(19)31/h5-6,15-16,20-21,25-26,34-35H,7-14H2,1-4H3/t15-,16+,20-,21+,25+,26+,27+,28+,29+/m1/s1
InChIKeyZWYHLSYMBKTONV-ROUKMFECSA-N
XLogP2.54
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (CID 155552544) is [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@H](OC(=O)COc1ccc2c(c1F)B(O)OC2)C[C@@](C)([C@@H]1CO1)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The InChIKey is ZWYHLSYMBKTONV-ROUKMFECSA-N. The full InChI is InChI=1S/C29H38BFO8/c1-15-7-9-29-10-8-18(32)25(29)28(15,4)20(11-27(3,21-13-37-21)26(34)16(29)2)39-22(33)14-36-19-6-5-17-12-38-30(35)23(17)24(19)31/h5-6,15-16,20-21,25-26,34-35H,7-14H2,1-4H3/t15-,16+,20-,21+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-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,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate has a molecular weight of 544.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-[(2R)-oxiran-2-yl]-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is sourced from PubChem (CID 155552544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).