(9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol

C66H142O10Si6 — CID 10534439

About (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol

(9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol (PubChem CID 10534439) has the molecular formula C66H142O10Si6 and a molecular weight of 1264.37 g/mol. Its IUPAC name is (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol.

Molecular Properties

• Compound Name: (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol
• PubChem CID: 10534439
• Molecular Formula: C66H142O10Si6
• Molecular Weight: 1264.37 g/mol
• Exact Mass: 1262.92
• IUPAC Name: (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol
• SMILES: CC(C)(C)[Si](C)(C)OCCCCCCCC/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H](O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC[C@H](O)[C@@H](/C=C/CCCCCCCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C66H142O10Si6/c1-63(2,3)79(19,20)73-49-41-37-33-29-27-31-35-39-43-59(71-55-69-51-53-77(13,14)15)57(67)45-47-61(75-81(23,24)65(7,8)9)62(76-82(25,26)66(10,11)12)48-46-58(68)60(72-56-70-52-54-78(16,17)18)44-40-36-32-28-30-34-38-42-50-74-80(21,22)64(4,5)6/h39-40,43-44,57-62,67-68H,27-38,41-42,45-56H2,1-26H3/b43-39+,44-40+/t57-,58-,59+,60+,61+,62+/m0/s1
• InChIKey: KBDHZUYKUFPIKO-IJOJEYQYSA-N
• XLogP: 20.06
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.37
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol?

The IUPAC name of (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol (CID 10534439) is (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol.

What is the SMILES notation for (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol?

The canonical SMILES for (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol is CC(C)(C)[Si](C)(C)OCCCCCCCC/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@@H](O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC[C@H](O)[C@@H](/C=C/CCCCCCCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol?

The InChIKey is KBDHZUYKUFPIKO-IJOJEYQYSA-N. The full InChI is InChI=1S/C66H142O10Si6/c1-63(2,3)79(19,20)73-49-41-37-33-29-27-31-35-39-43-59(71-55-69-51-53-77(13,14)15)57(67)45-47-61(75-81(23,24)65(7,8)9)62(76-82(25,26)66(10,11)12)48-46-58(68)60(72-56-70-52-54-78(16,17)18)44-40-36-32-28-30-34-38-42-50-74-80(21,22)64(4,5)6/h39-40,43-44,57-62,67-68H,27-38,41-42,45-56H2,1-26H3/b43-39+,44-40+/t57-,58-,59+,60+,61+,62+/m0/s1.

What are the key properties of (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol?

(9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol has a molecular weight of 1264.37 g/mol, XLogP of 20.06, 47 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,11R,12S,15R,16R,19S,20R,21E)-1,15,16,30-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11,20-bis(2-trimethylsilylethoxymethoxy)triaconta-9,21-diene-12,19-diol is sourced from PubChem (CID 10534439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).