[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate

C42H57NO10 — CID 171992400

About [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate

[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 171992400) has the molecular formula C42H57NO10 and a molecular weight of 735.92 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate
• PubChem CID: 171992400
• Molecular Formula: C42H57NO10
• Molecular Weight: 735.92 g/mol
• Exact Mass: 735.40
• IUPAC Name: [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate
• SMILES: CC[C@H](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](OC(=O)Nc5ccc(OC)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C42H57NO10/c1-8-24(2)36-27(5)18-19-41(53-36)22-33-21-32(52-41)15-12-26(4)35(44)25(3)10-9-11-29-23-49-38-37(28(6)20-34(39(45)50-33)42(29,38)47)51-40(46)43-30-13-16-31(48-7)17-14-30/h9-14,16-17,20,24-25,27,32-38,44,47H,8,15,18-19,21-23H2,1-7H3,(H,43,46)/b10-9+,26-12+,29-11+/t24-,25-,27-,32+,33-,34-,35-,36+,37+,38+,41+,42+/m0/s1
• InChIKey: WZPUCQWEYXXQIY-LSPLMTMESA-N
• XLogP: 6.80
• TPSA: 142.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.92
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate?

The IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate (CID 171992400) is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate?

The canonical SMILES for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate is CC[C@H](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](OC(=O)Nc5ccc(OC)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate?

The InChIKey is WZPUCQWEYXXQIY-LSPLMTMESA-N. The full InChI is InChI=1S/C42H57NO10/c1-8-24(2)36-27(5)18-19-41(53-36)22-33-21-32(52-41)15-12-26(4)35(44)25(3)10-9-11-29-23-49-38-37(28(6)20-34(39(45)50-33)42(29,38)47)51-40(46)43-30-13-16-31(48-7)17-14-30/h9-14,16-17,20,24-25,27,32-38,44,47H,8,15,18-19,21-23H2,1-7H3,(H,43,46)/b10-9+,26-12+,29-11+/t24-,25-,27-,32+,33-,34-,35-,36+,37+,38+,41+,42+/m0/s1.

What are the key properties of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate?

[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 735.92 g/mol, XLogP of 6.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 171992400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).