1-[2-[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]-3-methylurea

C42H58N2O9 — CID 10897914

About 1-[2-[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]-3-methylurea

1-[2-[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]-3-methylurea (PubChem CID 10897914) has the molecular formula C42H58N2O9 and a molecular weight of 734.93 g/mol. Its IUPAC name is 1-[2-[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]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-[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]-3-methylurea
• PubChem CID: 10897914
• Molecular Formula: C42H58N2O9
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.41
• IUPAC Name: 1-[2-[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]-3-methylurea
• SMILES: CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCc3ccccc3NC(=O)NC)[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/C42H58N2O9/c1-7-35-25(2)17-19-41(53-35)23-32-22-31(52-41)16-15-27(4)37(49-20-18-29-12-8-9-14-34(29)44-40(47)43-6)26(3)11-10-13-30-24-50-38-36(45)28(5)21-33(39(46)51-32)42(30,38)48/h8-15,21,25-26,31-33,35-38,45,48H,7,16-20,22-24H2,1-6H3,(H2,43,44,47)/b11-10+,27-15+,30-13+/t25-,26-,31+,32-,33-,35+,36+,37+,38+,41+,42+/m0/s1
• InChIKey: MHLYIHJZFABXBS-FNHACYPKSA-N
• XLogP: 5.91
• TPSA: 144.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[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]-3-methylurea?

The IUPAC name of 1-[2-[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]-3-methylurea (CID 10897914) is 1-[2-[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]-3-methylurea.

What is the SMILES notation for 1-[2-[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]-3-methylurea?

The canonical SMILES for 1-[2-[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]-3-methylurea is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCc3ccccc3NC(=O)NC)[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 1-[2-[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]-3-methylurea?

The InChIKey is MHLYIHJZFABXBS-FNHACYPKSA-N. The full InChI is InChI=1S/C42H58N2O9/c1-7-35-25(2)17-19-41(53-35)23-32-22-31(52-41)16-15-27(4)37(49-20-18-29-12-8-9-14-34(29)44-40(47)43-6)26(3)11-10-13-30-24-50-38-36(45)28(5)21-33(39(46)51-32)42(30,38)48/h8-15,21,25-26,31-33,35-38,45,48H,7,16-20,22-24H2,1-6H3,(H2,43,44,47)/b11-10+,27-15+,30-13+/t25-,26-,31+,32-,33-,35+,36+,37+,38+,41+,42+/m0/s1.

What are the key properties of 1-[2-[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]-3-methylurea?

1-[2-[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]-3-methylurea has a molecular weight of 734.93 g/mol, XLogP of 5.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[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]-3-methylurea is sourced from PubChem (CID 10897914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).