[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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

C29H38BFO8 — CID 155551636

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CC(O)C(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H38BFO8/c1-6-27(4)12-20(39-21(33)14-37-19-8-7-17-13-38-30(36)22(17)23(19)31)28(5)15(2)9-10-29(16(3)26(27)35)11-18(32)24(34)25(28)29/h6-8,15-16,18,20,25-26,32,35-36H,1,9-14H2,2-5H3/t15-,16+,18?,20-,25+,26+,27-,28+,29+/m1/s1
InChIKeySNHXERVYHQEROI-GXQJDTGBSA-N
MW544.43 g/mol
LogP2.30
Rot. Bonds5

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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,14R)-4-ethenyl-3,10-dihydroxy-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 (PubChem CID 155551636) has the molecular formula C29H38BFO8 and a molecular weight of 544.43 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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
PubChem CID155551636
Molecular FormulaC29H38BFO8
Molecular Weight544.43 g/mol
Exact Mass544.26
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CC(O)C(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H38BFO8/c1-6-27(4)12-20(39-21(33)14-37-19-8-7-17-13-38-30(36)22(17)23(19)31)28(5)15(2)9-10-29(16(3)26(27)35)11-18(32)24(34)25(28)29/h6-8,15-16,18,20,25-26,32,35-36H,1,9-14H2,2-5H3/t15-,16+,18?,20-,25+,26+,27-,28+,29+/m1/s1
InChIKeySNHXERVYHQEROI-GXQJDTGBSA-N
XLogP2.30
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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 (CID 155551636) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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 is C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CC(O)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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?
The InChIKey is SNHXERVYHQEROI-GXQJDTGBSA-N. The full InChI is InChI=1S/C29H38BFO8/c1-6-27(4)12-20(39-21(33)14-37-19-8-7-17-13-38-30(36)22(17)23(19)31)28(5)15(2)9-10-29(16(3)26(27)35)11-18(32)24(34)25(28)29/h6-8,15-16,18,20,25-26,32,35-36H,1,9-14H2,2-5H3/t15-,16+,18?,20-,25+,26+,27-,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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,14R)-4-ethenyl-3,10-dihydroxy-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 has a molecular weight of 544.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,10-dihydroxy-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 is sourced from PubChem (CID 155551636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).