[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

C58H109NO14Si3 — CID 10510428

About [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 10510428) has the molecular formula C58H109NO14Si3 and a molecular weight of 1128.76 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 10510428
• Molecular Formula: C58H109NO14Si3
• Molecular Weight: 1128.76 g/mol
• Exact Mass: 1127.72
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]2CC(O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C2
• InChI: InChI=1S/C58H109NO14Si3/c1-36(2)31-44(60)68-53-40(6)65-47(35-58(53,16)62)69-49-39(5)66-54(52(48(49)59(17)18)73-76(24,25)57(13,14)15)70-50-41-32-37(3)42(71-74(20,21)55(7,8)9)30-28-26-27-29-38(4)64-45(61)34-43(51(50)63-19)67-46(33-41)72-75(22,23)56(10,11)12/h26-28,30,36-43,46-54,62H,29,31-35H2,1-25H3/b27-26+,30-28+/t37-,38-,39-,40+,41-,42+,43-,46?,47+,48+,49-,50+,51+,52-,53+,54+,58-/m1/s1
• InChIKey: CQSRWYYJYBKLOR-LUCZJWAUSA-N
• XLogP: 11.69
• TPSA: 159.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.76
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 10510428) is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]2CC(O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C2.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The InChIKey is CQSRWYYJYBKLOR-LUCZJWAUSA-N. The full InChI is InChI=1S/C58H109NO14Si3/c1-36(2)31-44(60)68-53-40(6)65-47(35-58(53,16)62)69-49-39(5)66-54(52(48(49)59(17)18)73-76(24,25)57(13,14)15)70-50-41-32-37(3)42(71-74(20,21)55(7,8)9)30-28-26-27-29-38(4)64-45(61)34-43(51(50)63-19)67-46(33-41)72-75(22,23)56(10,11)12/h26-28,30,36-43,46-54,62H,29,31-35H2,1-25H3/b27-26+,30-28+/t37-,38-,39-,40+,41-,42+,43-,46?,47+,48+,49-,50+,51+,52-,53+,54+,58-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 1128.76 g/mol, XLogP of 11.69, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 10510428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).