(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol

C78H130O8Si4 — CID 91501658

About (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol

(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol (PubChem CID 91501658) has the molecular formula C78H130O8Si4 and a molecular weight of 1308.23 g/mol. Its IUPAC name is (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol
• PubChem CID: 91501658
• Molecular Formula: C78H130O8Si4
• Molecular Weight: 1308.23 g/mol
• Exact Mass: 1306.88
• IUPAC Name: (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol
• SMILES: COc1ccc(CO[C@H]([C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)cc1
• InChI: InChI=1S/C78H130O8Si4/c1-58(45-52-70(84-88(22,23)75(10,11)12)63(6)73(62(5)56-79)81-57-64-47-50-68(80-19)51-48-64)54-61(4)72(86-90(26,27)77(16,17)18)60(3)46-49-69(83-87(20,21)74(7,8)9)55-71(85-89(24,25)76(13,14)15)59(2)38-37-53-82-78(65-39-31-28-32-40-65,66-41-33-29-34-42-66)67-43-35-30-36-44-67/h28-44,46-51,58-63,69-73,79H,45,52-57H2,1-27H3/t58-,59+,60-,61-,62-,63-,69+,70+,71-,72-,73-/m0/s1
• InChIKey: ZUIYKGQLVILSGM-FFQXUWKOSA-N
• XLogP: 21.63
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.23
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol?

The IUPAC name of (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol (CID 91501658) is (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol.

What is the SMILES notation for (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol?

The canonical SMILES for (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol is COc1ccc(CO[C@H]([C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)cc1.

What is the InChIKey of (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol?

The InChIKey is ZUIYKGQLVILSGM-FFQXUWKOSA-N. The full InChI is InChI=1S/C78H130O8Si4/c1-58(45-52-70(84-88(22,23)75(10,11)12)63(6)73(62(5)56-79)81-57-64-47-50-68(80-19)51-48-64)54-61(4)72(86-90(26,27)77(16,17)18)60(3)46-49-69(83-87(20,21)74(7,8)9)55-71(85-89(24,25)76(13,14)15)59(2)38-37-53-82-78(65-39-31-28-32-40-65,66-41-33-29-34-42-66)67-43-35-30-36-44-67/h28-44,46-51,58-63,69-73,79H,45,52-57H2,1-27H3/t58-,59+,60-,61-,62-,63-,69+,70+,71-,72-,73-/m0/s1.

What are the key properties of (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol?

(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol has a molecular weight of 1308.23 g/mol, XLogP of 21.63, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol is sourced from PubChem (CID 91501658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).