methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate

C67H116O14Si3 — CID 14061668

About methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate

methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate (PubChem CID 14061668) has the molecular formula C67H116O14Si3 and a molecular weight of 1229.91 g/mol. Its IUPAC name is methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate
• PubChem CID: 14061668
• Molecular Formula: C67H116O14Si3
• Molecular Weight: 1229.91 g/mol
• Exact Mass: 1228.77
• IUPAC Name: methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-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[Si](C)(C)C(C)(C)C)[C@H]4C[C@@H](C[C@](OC)(C[C@@H]1O[Si](C)(C)C(C)(C)C)O2)OC(C)(C)O4)OC(C)(C)O3
• InChI: InChI=1S/C67H116O14Si3/c1-47-37-35-33-31-29-27-25-26-28-30-32-34-36-38-50(68)41-56-59(61(70)71-17)57(80-83(21,22)63(7,8)9)46-67(72-18,78-56)45-53-43-55(77-66(15,16)76-53)54(79-82(19,20)62(4,5)6)40-39-51-42-52(75-65(13,14)74-51)44-58(69)73-49(3)48(2)60(47)81-84(23,24)64(10,11)12/h25-38,47-57,59-60,68H,39-46H2,1-24H3/b26-25+,29-27+,30-28+,33-31+,34-32+,37-35+,38-36+/t47-,48-,49-,50-,51+,52+,53-,54+,55+,56-,57-,59-,60+,67+/m0/s1
• InChIKey: TWFZKVQFBCQDJA-QICRNORKSA-N
• XLogP: 15.32
• TPSA: 155.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.91
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	1
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,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate?

The IUPAC name of methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate (CID 14061668) is methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate.

What is the SMILES notation for methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate?

The canonical SMILES for methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-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[Si](C)(C)C(C)(C)C)[C@H]4C[C@@H](C[C@](OC)(C[C@@H]1O[Si](C)(C)C(C)(C)C)O2)OC(C)(C)O4)OC(C)(C)O3.

What is the InChIKey of methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate?

The InChIKey is TWFZKVQFBCQDJA-QICRNORKSA-N. The full InChI is InChI=1S/C67H116O14Si3/c1-47-37-35-33-31-29-27-25-26-28-30-32-34-36-38-50(68)41-56-59(61(70)71-17)57(80-83(21,22)63(7,8)9)46-67(72-18,78-56)45-53-43-55(77-66(15,16)76-53)54(79-82(19,20)62(4,5)6)40-39-51-42-52(75-65(13,14)74-51)44-58(69)73-49(3)48(2)60(47)81-84(23,24)64(10,11)12/h25-38,47-57,59-60,68H,39-46H2,1-24H3/b26-25+,29-27+,30-28+,33-31+,34-32+,37-35+,38-36+/t47-,48-,49-,50-,51+,52+,53-,54+,55+,56-,57-,59-,60+,67+/m0/s1.

What are the key properties of methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate?

methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate has a molecular weight of 1229.91 g/mol, XLogP of 15.32, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate is sourced from PubChem (CID 14061668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).