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

C57H98O14Si3 — CID 134922891

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

(4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one (PubChem CID 134922891) has the molecular formula C57H98O14Si3 and a molecular weight of 1091.65 g/mol. Its IUPAC name is (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one
• PubChem CID: 134922891
• Molecular Formula: C57H98O14Si3
• Molecular Weight: 1091.65 g/mol
• Exact Mass: 1090.63
• IUPAC Name: (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one
• SMILES: CO[C@H]1C[C@H](OC2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CCCO4)O3)OC(=O)C3C=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O[Si](C)(C)C)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O1
• InChI: InChI=1S/C57H98O14Si3/c1-35-23-21-24-40-34-61-52-49(69-73(17,18)54(6,7)8)37(3)29-43(57(40,52)71-72(14,15)16)53(58)65-42-30-41(68-56(33-42)27-22-28-62-56)26-25-36(2)48(35)66-46-31-44(59-12)50(38(4)63-46)67-47-32-45(60-13)51(39(5)64-47)70-74(19,20)55(9,10)11/h21,23-25,29,35,38-39,41-52H,22,26-28,30-34H2,1-20H3/b23-21+,36-25+,40-24+/t35-,38-,39-,41+,42-,43?,44-,45-,46-,47-,48?,49+,50?,51-,52+,56-,57+/m0/s1
• InChIKey: IGMXQISXZMBXKI-BHIYYCOZSA-N
• XLogP: 11.47
• TPSA: 137.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.65
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one (CID 134922891) is (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one.

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

The canonical SMILES for (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one is CO[C@H]1C[C@H](OC2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CCCO4)O3)OC(=O)C3C=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O[Si](C)(C)C)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O1.

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

The InChIKey is IGMXQISXZMBXKI-BHIYYCOZSA-N. The full InChI is InChI=1S/C57H98O14Si3/c1-35-23-21-24-40-34-61-52-49(69-73(17,18)54(6,7)8)37(3)29-43(57(40,52)71-72(14,15)16)53(58)65-42-30-41(68-56(33-42)27-22-28-62-56)26-25-36(2)48(35)66-46-31-44(59-12)50(38(4)63-46)67-47-32-45(60-13)51(39(5)64-47)70-74(19,20)55(9,10)11/h21,23-25,29,35,38-39,41-52H,22,26-28,30-34H2,1-20H3/b23-21+,36-25+,40-24+/t35-,38-,39-,41+,42-,43?,44-,45-,46-,47-,48?,49+,50?,51-,52+,56-,57+/m0/s1.

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

(4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one has a molecular weight of 1091.65 g/mol, XLogP of 11.47, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S,8R,10E,13S,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,13,22-trimethyl-24-trimethylsilyloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxolane]-2-one is sourced from PubChem (CID 134922891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).