[(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate

C48H75NO10 — CID 170144368

About [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate

[(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate (PubChem CID 170144368) has the molecular formula C48H75NO10 and a molecular weight of 826.12 g/mol. Its IUPAC name is [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate.

Molecular Properties

• Compound Name: [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
• PubChem CID: 170144368
• Molecular Formula: C48H75NO10
• Molecular Weight: 826.12 g/mol
• Exact Mass: 825.54
• IUPAC Name: [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
• SMILES: COC1CCC(CCC(CC(=O)C(C)/C=C(\C)C(O)CC(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC2CCCC(C(=O)C(=O)N3CCCCC3)O2)OC)OC=O)CC1
• InChI: InChI=1S/C48H75NO10/c1-33(15-10-8-11-16-34(2)46(57-7)30-41-17-14-18-45(59-41)47(54)48(55)49-25-12-9-13-26-49)27-35(3)43(52)31-44(53)37(5)28-36(4)42(51)29-40(58-32-50)24-21-38-19-22-39(56-6)23-20-38/h8,10-11,15-16,28,32-33,35-36,38-41,44-46,53H,9,12-14,17-27,29-31H2,1-7H3/b11-8+,15-10+,34-16+,37-28+
• InChIKey: FEPWAUCYGYQYFN-XKNGOMSTSA-N
• XLogP: 8.02
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.12
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

The IUPAC name of [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate (CID 170144368) is [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate.

What is the SMILES notation for [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

The canonical SMILES for [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate is COC1CCC(CCC(CC(=O)C(C)/C=C(\C)C(O)CC(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC2CCCC(C(=O)C(=O)N3CCCCC3)O2)OC)OC=O)CC1.

What is the InChIKey of [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

The InChIKey is FEPWAUCYGYQYFN-XKNGOMSTSA-N. The full InChI is InChI=1S/C48H75NO10/c1-33(15-10-8-11-16-34(2)46(57-7)30-41-17-14-18-45(59-41)47(54)48(55)49-25-12-9-13-26-49)27-35(3)43(52)31-44(53)37(5)28-36(4)42(51)29-40(58-32-50)24-21-38-19-22-39(56-6)23-20-38/h8,10-11,15-16,28,32-33,35-36,38-41,44-46,53H,9,12-14,17-27,29-31H2,1-7H3/b11-8+,15-10+,34-16+,37-28+.

What are the key properties of [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?

[(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate has a molecular weight of 826.12 g/mol, XLogP of 8.02, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate is sourced from PubChem (CID 170144368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).