methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate

C55H100O12Si2 — CID 91865618

About methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate

methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate (PubChem CID 91865618) has the molecular formula C55H100O12Si2 and a molecular weight of 1009.56 g/mol. Its IUPAC name is methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate
• PubChem CID: 91865618
• Molecular Formula: C55H100O12Si2
• Molecular Weight: 1009.56 g/mol
• Exact Mass: 1008.68
• IUPAC Name: methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate
• SMILES: COC[C@H](C)C[C@H]1O[C@@](OC)([C@@H]2OC(=O)O[C@@H]2C[C@H](OC)[C@H](CCCCC(C)/C=C/CC(O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
• InChI: InChI=1S/C55H100O12Si2/c1-36(27-25-28-44(56)40(5)31-37(2)30-38(3)32-41(6)51(57)61-17)26-23-24-29-45(66-68(19,20)53(9,10)11)47(60-16)34-48-50(64-52(58)63-48)55(62-18)43(8)49(67-69(21,22)54(12,13)14)42(7)46(65-55)33-39(4)35-59-15/h25,27,30-32,36,39-40,42-50,56H,23-24,26,28-29,33-35H2,1-22H3/b27-25+,37-31+,38-30+,41-32+/t36?,39-,40-,42+,43-,44?,45+,46-,47+,48-,49+,50-,55-/m1/s1
• InChIKey: JWSWOXFQGOQQEF-LGJXVPBJSA-N
• XLogP: 12.91
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.56
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate?

The IUPAC name of methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate (CID 91865618) is methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate.

What is the SMILES notation for methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate?

The canonical SMILES for methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate is COC[C@H](C)C[C@H]1O[C@@](OC)([C@@H]2OC(=O)O[C@@H]2C[C@H](OC)[C@H](CCCCC(C)/C=C/CC(O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)OC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.

What is the InChIKey of methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate?

The InChIKey is JWSWOXFQGOQQEF-LGJXVPBJSA-N. The full InChI is InChI=1S/C55H100O12Si2/c1-36(27-25-28-44(56)40(5)31-37(2)30-38(3)32-41(6)51(57)61-17)26-23-24-29-45(66-68(19,20)53(9,10)11)47(60-16)34-48-50(64-52(58)63-48)55(62-18)43(8)49(67-69(21,22)54(12,13)14)42(7)46(65-55)33-39(4)35-59-15/h25,27,30-32,36,39-40,42-50,56H,23-24,26,28-29,33-35H2,1-22H3/b27-25+,37-31+,38-30+,41-32+/t36?,39-,40-,42+,43-,44?,45+,46-,47+,48-,49+,50-,55-/m1/s1.

What are the key properties of methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate?

methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate has a molecular weight of 1009.56 g/mol, XLogP of 12.91, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6E,8R,11E,18S,19S)-18-[tert-butyl(dimethyl)silyl]oxy-20-[(4R,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-9-hydroxy-19-methoxy-2,4,6,8,13-pentamethylicosa-2,4,6,11-tetraenoate is sourced from PubChem (CID 91865618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).