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

C43H63NO9Si — CID 11072732

IUPAC[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCC[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(COC(=O)c5ccc[nH]5)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C43H63NO9Si/c1-10-36-29(4)18-19-42(52-36)24-33-23-32(51-42)17-16-28(3)21-27(2)13-11-14-31-26-48-38-37(53-54(8,9)41(5,6)7)30(22-34(39(45)50-33)43(31,38)47)25-49-40(46)35-15-12-20-44-35/h11-16,20,22,27,29,32-34,36-38,44,47H,10,17-19,21,23-26H2,1-9H3/b13-11+,28-16+,31-14+/t27-,29-,32+,33-,34-,36+,37+,38+,42+,43+/m0/s1
InChIKeyCWJBZHJVBHCHBI-RMAUINCASA-N
MW766.06 g/mol
LogP8.12
Rot. Bonds6

About [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate

[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate (PubChem CID 11072732) has the molecular formula C43H63NO9Si and a molecular weight of 766.06 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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate.

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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID11072732
Molecular FormulaC43H63NO9Si
Molecular Weight766.06 g/mol
Exact Mass765.43
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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCC[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(COC(=O)c5ccc[nH]5)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C43H63NO9Si/c1-10-36-29(4)18-19-42(52-36)24-33-23-32(51-42)17-16-28(3)21-27(2)13-11-14-31-26-48-38-37(53-54(8,9)41(5,6)7)30(22-34(39(45)50-33)43(31,38)47)25-49-40(46)35-15-12-20-44-35/h11-16,20,22,27,29,32-34,36-38,44,47H,10,17-19,21,23-26H2,1-9H3/b13-11+,28-16+,31-14+/t27-,29-,32+,33-,34-,36+,37+,38+,42+,43+/m0/s1
InChIKeyCWJBZHJVBHCHBI-RMAUINCASA-N
XLogP8.12
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.06
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate (CID 11072732) is [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate.
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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate 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(COC(=O)c5ccc[nH]5)=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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
The InChIKey is CWJBZHJVBHCHBI-RMAUINCASA-N. The full InChI is InChI=1S/C43H63NO9Si/c1-10-36-29(4)18-19-42(52-36)24-33-23-32(51-42)17-16-28(3)21-27(2)13-11-14-31-26-48-38-37(53-54(8,9)41(5,6)7)30(22-34(39(45)50-33)43(31,38)47)25-49-40(46)35-15-12-20-44-35/h11-16,20,22,27,29,32-34,36-38,44,47H,10,17-19,21,23-26H2,1-9H3/b13-11+,28-16+,31-14+/t27-,29-,32+,33-,34-,36+,37+,38+,42+,43+/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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate?
[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate has a molecular weight of 766.06 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-24-hydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).