[(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C56H89NO13 — CID 59939630

About [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 59939630) has the molecular formula C56H89NO13 and a molecular weight of 984.32 g/mol. Its IUPAC name is [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 59939630
• Molecular Formula: C56H89NO13
• Molecular Weight: 984.32 g/mol
• Exact Mass: 983.63
• IUPAC Name: [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC1CCC(C)C(=O)O1)OC)C(C)CC1CCC(O)C(OC)C1
• InChI: InChI=1S/C56H89NO13/c1-14-56(9,10)52(62)53(63)57-27-19-18-22-43(57)55(65)70-47(38(6)30-41-24-26-44(58)48(31-41)67-12)33-45(59)37(5)29-40(8)50(61)51(68-13)49(60)39(7)28-34(2)20-16-15-17-21-35(3)46(66-11)32-42-25-23-36(4)54(64)69-42/h15-17,20-21,29,34,36-39,41-44,46-48,50-51,58,61H,14,18-19,22-28,30-33H2,1-13H3/b17-15+,20-16+,35-21+,40-29+
• InChIKey: GFWNQHFCPAUUEJ-VQYLLVNGSA-N
• XLogP: 8.44
• TPSA: 192.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.32
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 59939630) is [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC1CCC(C)C(=O)O1)OC)C(C)CC1CCC(O)C(OC)C1.

What is the InChIKey of [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is GFWNQHFCPAUUEJ-VQYLLVNGSA-N. The full InChI is InChI=1S/C56H89NO13/c1-14-56(9,10)52(62)53(63)57-27-19-18-22-43(57)55(65)70-47(38(6)30-41-24-26-44(58)48(31-41)67-12)33-45(59)37(5)29-40(8)50(61)51(68-13)49(60)39(7)28-34(2)20-16-15-17-21-35(3)46(66-11)32-42-25-23-36(4)54(64)69-42/h15-17,20-21,29,34,36-39,41-44,46-48,50-51,58,61H,14,18-19,22-28,30-33H2,1-13H3/b17-15+,20-16+,35-21+,40-29+.

What are the key properties of [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 984.32 g/mol, XLogP of 8.44, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 59939630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).