[(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate

C35H52BrCl3O12Si — CID 138965354

About [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate

[(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate (PubChem CID 138965354) has the molecular formula C35H52BrCl3O12Si and a molecular weight of 879.14 g/mol. Its IUPAC name is [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate.

Molecular Properties

• Compound Name: [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
• PubChem CID: 138965354
• Molecular Formula: C35H52BrCl3O12Si
• Molecular Weight: 879.14 g/mol
• Exact Mass: 876.15
• IUPAC Name: [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)=C1C4(C)C)C(O)(CO)[C@@H](Br)C[C@@H]2OC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C35H52BrCl3O12Si/c1-16(2)52(17(3)4,18(5)6)51-21-13-34-28(49-30(44)50-34)26-32(11,27(42)25(47-20(8)41)24(19(21)7)31(34,9)10)23(12-22(36)33(26,45)14-40)48-29(43)46-15-35(37,38)39/h16-18,21-23,25-26,28,40,45H,12-15H2,1-11H3/t21-,22-,23-,25+,26?,28-,32+,33?,34+/m0/s1
• InChIKey: GWXKIWARVZCMLX-ZRZBHLQRSA-N
• XLogP: 7.49
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.14
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?

The IUPAC name of [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate (CID 138965354) is [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate.

What is the SMILES notation for [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?

The canonical SMILES for [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)=C1C4(C)C)C(O)(CO)[C@@H](Br)C[C@@H]2OC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?

The InChIKey is GWXKIWARVZCMLX-ZRZBHLQRSA-N. The full InChI is InChI=1S/C35H52BrCl3O12Si/c1-16(2)52(17(3)4,18(5)6)51-21-13-34-28(49-30(44)50-34)26-32(11,27(42)25(47-20(8)41)24(19(21)7)31(34,9)10)23(12-22(36)33(26,45)14-40)48-29(43)46-15-35(37,38)39/h16-18,21-23,25-26,28,40,45H,12-15H2,1-11H3/t21-,22-,23-,25+,26?,28-,32+,33?,34+/m0/s1.

What are the key properties of [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?

[(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate has a molecular weight of 879.14 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10-(2,2,2-trichloroethoxycarbonyloxy)-16-tri(propan-2-yl)silyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is sourced from PubChem (CID 138965354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).