ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate

C36H51NO9 — CID 177410571

About ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate

ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate (PubChem CID 177410571) has the molecular formula C36H51NO9 and a molecular weight of 641.80 g/mol. Its IUPAC name is ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate.

Molecular Properties

• Compound Name: ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate
• PubChem CID: 177410571
• Molecular Formula: C36H51NO9
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.36
• IUPAC Name: ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate
• SMILES: CCOC(=O)O/N=C1\C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3
• InChI: InChI=1S/C36H51NO9/c1-8-41-34(39)46-37-30-25(7)17-29-33(38)43-28-18-27(44-35(19-28)15-14-24(6)31(45-35)21(2)3)13-12-23(5)16-22(4)10-9-11-26-20-42-32(30)36(26,29)40/h9-12,17,21-22,24,27-29,31-32,40H,8,13-16,18-20H2,1-7H3/b10-9+,23-12+,26-11+,37-30+/t22-,24-,27+,28-,29-,31+,32+,35+,36+/m0/s1
• InChIKey: PAAYMUCRKYKSAI-ZFRNFCKKSA-N
• XLogP: 6.34
• TPSA: 122.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate?

The IUPAC name of ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate (CID 177410571) is ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate.

What is the SMILES notation for ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate?

The canonical SMILES for ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate is CCOC(=O)O/N=C1\C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3.

What is the InChIKey of ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate?

The InChIKey is PAAYMUCRKYKSAI-ZFRNFCKKSA-N. The full InChI is InChI=1S/C36H51NO9/c1-8-41-34(39)46-37-30-25(7)17-29-33(38)43-28-18-27(44-35(19-28)15-14-24(6)31(45-35)21(2)3)13-12-23(5)16-22(4)10-9-11-26-20-42-32(30)36(26,29)40/h9-12,17,21-22,24,27-29,31-32,40H,8,13-16,18-20H2,1-7H3/b10-9+,23-12+,26-11+,37-30+/t22-,24-,27+,28-,29-,31+,32+,35+,36+/m0/s1.

What are the key properties of ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate?

ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate has a molecular weight of 641.80 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [(E)-[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-24-hydroxy-5',11,13,22-tetramethyl-2-oxo-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino] carbonate is sourced from PubChem (CID 177410571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).