(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C43H72O8Si2 — CID 11104700

About (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 11104700) has the molecular formula C43H72O8Si2 and a molecular weight of 773.21 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 11104700
• Molecular Formula: C43H72O8Si2
• Molecular Weight: 773.21 g/mol
• Exact Mass: 772.48
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O[Si](C)(C)C)O2
• InChI: InChI=1S/C43H72O8Si2/c1-15-27(2)37-30(5)21-22-42(49-37)25-34-24-33(48-42)20-19-29(4)36(44)28(3)17-16-18-32-26-46-39-38(50-53(13,14)41(7,8)9)31(6)23-35(40(45)47-34)43(32,39)51-52(10,11)12/h16-19,23,27-28,30,33-39,44H,15,20-22,24-26H2,1-14H3/b17-16+,29-19+,32-18+/t27?,28-,30-,33+,34-,35-,36+,37+,38+,39+,42+,43+/m0/s1
• InChIKey: AIUBFPPHCVKPRF-TYYVKXGESA-N
• XLogP: 9.42
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.21
LogP ≤ 5	9.42
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 11104700) is (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

What is the SMILES notation for (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The canonical SMILES for (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O[Si](C)(C)C)O2.

What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The InChIKey is AIUBFPPHCVKPRF-TYYVKXGESA-N. The full InChI is InChI=1S/C43H72O8Si2/c1-15-27(2)37-30(5)21-22-42(49-37)25-34-24-33(48-42)20-19-29(4)36(44)28(3)17-16-18-32-26-46-39-38(50-53(13,14)41(7,8)9)31(6)23-35(40(45)47-34)43(32,39)51-52(10,11)12/h16-19,23,27-28,30,33-39,44H,15,20-22,24-26H2,1-14H3/b17-16+,29-19+,32-18+/t27?,28-,30-,33+,34-,35-,36+,37+,38+,39+,42+,43+/m0/s1.

What are the key properties of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 773.21 g/mol, XLogP of 9.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5',11,13,22-tetramethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 11104700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).