methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate

C57H110O11Si4 — CID 102399784

About methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate

methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate (PubChem CID 102399784) has the molecular formula C57H110O11Si4 and a molecular weight of 1083.84 g/mol. Its IUPAC name is methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate.

Molecular Properties

• Compound Name: methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
• PubChem CID: 102399784
• Molecular Formula: C57H110O11Si4
• Molecular Weight: 1083.84 g/mol
• Exact Mass: 1082.71
• IUPAC Name: methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
• SMILES: CC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccc(OC)cc1
• InChI: InChI=1S/C57H110O11Si4/c1-26-71(27-2,28-3)67-51(42(9)38-64-39-46-32-34-47(61-19)35-33-46)43(10)49(59)37-48(58)40(7)36-41(8)50(65-69(22,23)56(13,14)15)44(11)52(68-72(29-4,30-5)31-6)45(12)53(62-20)54(55(60)63-21)66-70(24,25)57(16,17)18/h32-36,40,42-45,49-54,59H,26-31,37-39H2,1-25H3/b41-36+/t40-,42-,43+,44+,45+,49-,50-,51+,52-,53-,54+/m0/s1
• InChIKey: LEOSKZHPDYAKMJ-SAGFUCKZSA-N
• XLogP: 14.41
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.84
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

The IUPAC name of methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate (CID 102399784) is methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate.

What is the SMILES notation for methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

The canonical SMILES for methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate is CC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccc(OC)cc1.

What is the InChIKey of methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

The InChIKey is LEOSKZHPDYAKMJ-SAGFUCKZSA-N. The full InChI is InChI=1S/C57H110O11Si4/c1-26-71(27-2,28-3)67-51(42(9)38-64-39-46-32-34-47(61-19)35-33-46)43(10)49(59)37-48(58)40(7)36-41(8)50(65-69(22,23)56(13,14)15)44(11)52(68-72(29-4,30-5)31-6)45(12)53(62-20)54(55(60)63-21)66-70(24,25)57(16,17)18/h32-36,40,42-45,49-54,59H,26-31,37-39H2,1-25H3/b41-36+/t40-,42-,43+,44+,45+,49-,50-,51+,52-,53-,54+/m0/s1.

What are the key properties of methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate has a molecular weight of 1083.84 g/mol, XLogP of 14.41, 34 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate is sourced from PubChem (CID 102399784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).