[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate

C54H97NO15Si2 — CID 10606103

About [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate (PubChem CID 10606103) has the molecular formula C54H97NO15Si2 and a molecular weight of 1056.53 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate
• PubChem CID: 10606103
• Molecular Formula: C54H97NO15Si2
• Molecular Weight: 1056.53 g/mol
• Exact Mass: 1055.64
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate
• SMILES: CCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O
• InChI: InChI=1S/C54H97NO15Si2/c1-21-22-28-41(57)66-50-36(5)62-44(32-54(50,13)59)67-46-35(4)63-51(49(64-37(6)56)45(46)55(14)15)68-47-38-29-33(2)39(69-71(17,18)52(7,8)9)27-25-23-24-26-34(3)61-42(58)31-40(48(47)60-16)65-43(30-38)70-72(19,20)53(10,11)12/h23-25,27,33-36,38-40,43-51,59H,21-22,26,28-32H2,1-20H3/b24-23+,27-25+/t33-,34-,35-,36+,38-,39+,40-,43?,44+,45+,46-,47+,48+,49-,50+,51+,54-/m1/s1
• InChIKey: ZPDKRISAPQUGAM-NRRFIKNHSA-N
• XLogP: 9.37
• TPSA: 176.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.53
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate (CID 10606103) is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate is CCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate?

The InChIKey is ZPDKRISAPQUGAM-NRRFIKNHSA-N. The full InChI is InChI=1S/C54H97NO15Si2/c1-21-22-28-41(57)66-50-36(5)62-44(32-54(50,13)59)67-46-35(4)63-51(49(64-37(6)56)45(46)55(14)15)68-47-38-29-33(2)39(69-71(17,18)52(7,8)9)27-25-23-24-26-34(3)61-42(58)31-40(48(47)60-16)65-43(30-38)70-72(19,20)53(10,11)12/h23-25,27,33-36,38-40,43-51,59H,21-22,26,28-32H2,1-20H3/b24-23+,27-25+/t33-,34-,35-,36+,38-,39+,40-,43?,44+,45+,46-,47+,48+,49-,50+,51+,54-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate has a molecular weight of 1056.53 g/mol, XLogP of 9.37, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-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]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] pentanoate is sourced from PubChem (CID 10606103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).