methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate

C42H57NO10 — CID 10327628

About methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate

methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate (PubChem CID 10327628) has the molecular formula C42H57NO10 and a molecular weight of 735.92 g/mol. Its IUPAC name is methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate
• PubChem CID: 10327628
• Molecular Formula: C42H57NO10
• Molecular Weight: 735.92 g/mol
• Exact Mass: 735.40
• IUPAC Name: methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate
• SMILES: CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCc3ccc(NC(=O)OC)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C42H57NO10/c1-7-35-25(2)17-19-41(53-35)23-33-22-32(52-41)16-11-27(4)37(49-20-18-29-12-14-31(15-13-29)43-40(46)48-6)26(3)9-8-10-30-24-50-38-36(44)28(5)21-34(39(45)51-33)42(30,38)47/h8-15,21,25-26,32-38,44,47H,7,16-20,22-24H2,1-6H3,(H,43,46)/b9-8+,27-11+,30-10+/t25-,26-,32+,33-,34-,35+,36+,37+,38+,41+,42+/m0/s1
• InChIKey: MWJMBVPSDFIRLF-ZQVLPWSLSA-N
• XLogP: 6.34
• TPSA: 142.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.92
LogP ≤ 5	6.34
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 methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate (CID 10327628) is methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCc3ccc(NC(=O)OC)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate?

The InChIKey is MWJMBVPSDFIRLF-ZQVLPWSLSA-N. The full InChI is InChI=1S/C42H57NO10/c1-7-35-25(2)17-19-41(53-35)23-33-22-32(52-41)16-11-27(4)37(49-20-18-29-12-14-31(15-13-29)43-40(46)48-6)26(3)9-8-10-30-24-50-38-36(44)28(5)21-34(39(45)51-33)42(30,38)47/h8-15,21,25-26,32-38,44,47H,7,16-20,22-24H2,1-6H3,(H,43,46)/b9-8+,27-11+,30-10+/t25-,26-,32+,33-,34-,35+,36+,37+,38+,41+,42+/m0/s1.

What are the key properties of methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate?

methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate has a molecular weight of 735.92 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-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]-12-yl]oxyethyl]phenyl]carbamate is sourced from PubChem (CID 10327628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).