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

C38H59FO7Si — CID 11388312

About (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 11388312) has the molecular formula C38H59FO7Si and a molecular weight of 674.97 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 11388312
• Molecular Formula: C38H59FO7Si
• Molecular Weight: 674.97 g/mol
• Exact Mass: 674.40
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(CF)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C38H59FO7Si/c1-10-32-26(4)16-17-37(45-32)21-30-20-29(44-37)15-14-25(3)18-24(2)12-11-13-28-23-42-34-33(46-47(8,9)36(5,6)7)27(22-39)19-31(35(40)43-30)38(28,34)41/h11-14,19,24,26,29-34,41H,10,15-18,20-23H2,1-9H3/b12-11+,25-14+,28-13+/t24-,26-,29+,30-,31-,32+,33+,34+,37+,38+/m0/s1
• InChIKey: BWOAICCWSSUPCM-MJRBLXGNSA-N
• XLogP: 7.90
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.97
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 11388312) is (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(CF)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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 BWOAICCWSSUPCM-MJRBLXGNSA-N. The full InChI is InChI=1S/C38H59FO7Si/c1-10-32-26(4)16-17-37(45-32)21-30-20-29(44-37)15-14-25(3)18-24(2)12-11-13-28-23-42-34-33(46-47(8,9)36(5,6)7)27(22-39)19-31(35(40)43-30)38(28,34)41/h11-14,19,24,26,29-34,41H,10,15-18,20-23H2,1-9H3/b12-11+,25-14+,28-13+/t24-,26-,29+,30-,31-,32+,33+,34+,37+,38+/m0/s1.

What are the key properties of (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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 674.97 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-22-(fluoromethyl)-24-hydroxy-5',11,13-trimethylspiro[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 11388312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).