[(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate

C53H90N2O12 — CID 10328516

About [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate

[(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate (PubChem CID 10328516) has the molecular formula C53H90N2O12 and a molecular weight of 947.30 g/mol. Its IUPAC name is [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate
• PubChem CID: 10328516
• Molecular Formula: C53H90N2O12
• Molecular Weight: 947.30 g/mol
• Exact Mass: 946.65
• IUPAC Name: [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate
• SMILES: COC1/C=C/CC(C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O)OC(=O)/C=C/C=C/CC(O)C(C)C(O)C(C)CCC(OC)/C(C)=C/CC(C)C1
• InChI: InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+
• InChIKey: BBBHWFQBKKSMGH-AZIJUEIMSA-N
• XLogP: 7.61
• TPSA: 181.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.30
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate?

The IUPAC name of [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate (CID 10328516) is [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate.

What is the SMILES notation for [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate?

The canonical SMILES for [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate is COC1/C=C/CC(C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O)OC(=O)/C=C/C=C/CC(O)C(C)C(O)C(C)CCC(OC)/C(C)=C/CC(C)C1.

What is the InChIKey of [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate?

The InChIKey is BBBHWFQBKKSMGH-AZIJUEIMSA-N. The full InChI is InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3/b17-16+,20-19+,23-18+,31-30+,35-25+.

What are the key properties of [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate?

[(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate has a molecular weight of 947.30 g/mol, XLogP of 7.61, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-acetyloxy-11-[(4E,10E,20E,22E)-16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-1-[formyl(methyl)amino]-10-hydroxy-3,5,9-trimethyldodec-1-en-6-yl] 2-(dimethylamino)propanoate is sourced from PubChem (CID 10328516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).