methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate

C64H112O14Si3 — CID 134854535

About methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate

methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate (PubChem CID 134854535) has the molecular formula C64H112O14Si3 and a molecular weight of 1189.84 g/mol. Its IUPAC name is methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate
• PubChem CID: 134854535
• Molecular Formula: C64H112O14Si3
• Molecular Weight: 1189.84 g/mol
• Exact Mass: 1188.74
• IUPAC Name: methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate
• SMILES: COC(=O)[C@H]1[C@@H]2C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)OC(=O)C[C@H]3C[C@@H](CC[C@@H](O)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@](OC)(C[C@@H]1O[Si](C)(C)C(C)(C)C)O2)OC(C)(C)O3
• InChI: InChI=1S/C64H112O14Si3/c1-45-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48(65)39-54-57(59(69)70-15)55(77-80(19,20)61(7,8)9)44-64(71-16,75-54)43-51(76-79(17,18)60(4,5)6)41-53(67)52(66)38-37-49-40-50(74-63(13,14)73-49)42-56(68)72-47(3)46(2)58(45)78-81(21,22)62(10,11)12/h23-36,45-55,57-58,65-67H,37-44H2,1-22H3/b24-23+,27-25+,28-26+,31-29+,32-30+,35-33-,36-34+/t45-,46-,47-,48-,49+,50+,51-,52+,53+,54-,55-,57-,58+,64+/m0/s1
• InChIKey: MJJNALHENIDABC-OAVKMVJBSA-N
• XLogP: 13.52
• TPSA: 177.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.84
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate?

The IUPAC name of methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate (CID 134854535) is methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate.

What is the SMILES notation for methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate?

The canonical SMILES for methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate is COC(=O)[C@H]1[C@@H]2C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)OC(=O)C[C@H]3C[C@@H](CC[C@@H](O)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@](OC)(C[C@@H]1O[Si](C)(C)C(C)(C)C)O2)OC(C)(C)O3.

What is the InChIKey of methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate?

The InChIKey is MJJNALHENIDABC-OAVKMVJBSA-N. The full InChI is InChI=1S/C64H112O14Si3/c1-45-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48(65)39-54-57(59(69)70-15)55(77-80(19,20)61(7,8)9)44-64(71-16,75-54)43-51(76-79(17,18)60(4,5)6)41-53(67)52(66)38-37-49-40-50(74-63(13,14)73-49)42-56(68)72-47(3)46(2)58(45)78-81(21,22)62(10,11)12/h23-36,45-55,57-58,65-67H,37-44H2,1-22H3/b24-23+,27-25+,28-26+,31-29+,32-30+,35-33-,36-34+/t45-,46-,47-,48-,49+,50+,51-,52+,53+,54-,55-,57-,58+,64+/m0/s1.

What are the key properties of methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate?

methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate has a molecular weight of 1189.84 g/mol, XLogP of 13.52, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate is sourced from PubChem (CID 134854535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).