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

C31H42BClO7 — CID 158180102

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2Cl)B(O)OC3CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H42BClO7/c1-7-21-19-9-10-22(26(33)25(19)32(37)40-21)38-16-24(35)39-23-15-29(5,8-2)28(36)18(4)31-13-11-17(3)30(23,6)27(31)20(34)12-14-31/h8-10,17-18,21,23,27-28,36-37H,2,7,11-16H2,1,3-6H3/t17-,18+,21?,23-,27+,28+,29-,30+,31+/m1/s1
InChIKeyWWOQAFXWXVAYHY-LMYWAJKPSA-N
MW572.94 g/mol
LogP4.79
Rot. Bonds6

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

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (PubChem CID 158180102) has the molecular formula C31H42BClO7 and a molecular weight of 572.94 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-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-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
PubChem CID158180102
Molecular FormulaC31H42BClO7
Molecular Weight572.94 g/mol
Exact Mass572.27
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2Cl)B(O)OC3CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H42BClO7/c1-7-21-19-9-10-22(26(33)25(19)32(37)40-21)38-16-24(35)39-23-15-29(5,8-2)28(36)18(4)31-13-11-17(3)30(23,6)27(31)20(34)12-14-31/h8-10,17-18,21,23,27-28,36-37H,2,7,11-16H2,1,3-6H3/t17-,18+,21?,23-,27+,28+,29-,30+,31+/m1/s1
InChIKeyWWOQAFXWXVAYHY-LMYWAJKPSA-N
XLogP4.79
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.94
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate 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 [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-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-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate (CID 158180102) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-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-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-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-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2Cl)B(O)OC3CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=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-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
The InChIKey is WWOQAFXWXVAYHY-LMYWAJKPSA-N. The full InChI is InChI=1S/C31H42BClO7/c1-7-21-19-9-10-22(26(33)25(19)32(37)40-21)38-16-24(35)39-23-15-29(5,8-2)28(36)18(4)31-13-11-17(3)30(23,6)27(31)20(34)12-14-31/h8-10,17-18,21,23,27-28,36-37H,2,7,11-16H2,1,3-6H3/t17-,18+,21?,23-,27+,28+,29-,30+,31+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate has a molecular weight of 572.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(7-chloro-3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate is sourced from PubChem (CID 158180102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).