[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate

C34H51NO7 — CID 145465955

About [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate

[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate (PubChem CID 145465955) has the molecular formula C34H51NO7 and a molecular weight of 585.78 g/mol. Its IUPAC name is [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate.

Molecular Properties

• Compound Name: [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate
• PubChem CID: 145465955
• Molecular Formula: C34H51NO7
• Molecular Weight: 585.78 g/mol
• Exact Mass: 585.37
• IUPAC Name: [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate
• SMILES: CC(=C/CC/C=C/C(C)=C/C(C)C(=O)C(C)C(O)C(C)C/C(C)=C/COC(=O)NCCCO)/C=C/C1CC=CC(=O)O1
• InChI: InChI=1S/C34H51NO7/c1-24(16-17-30-14-10-15-31(37)42-30)12-8-7-9-13-25(2)22-27(4)32(38)29(6)33(39)28(5)23-26(3)18-21-41-34(40)35-19-11-20-36/h9-10,12-13,15-18,22,27-30,33,36,39H,7-8,11,14,19-21,23H2,1-6H3,(H,35,40)/b13-9+,17-16+,24-12-,25-22+,26-18+
• InChIKey: QFNOKFNIVIUOSU-JXVMTBNESA-N
• XLogP: 5.93
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate?

The IUPAC name of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate (CID 145465955) is [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate.

What is the SMILES notation for [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate?

The canonical SMILES for [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate is CC(=C/CC/C=C/C(C)=C/C(C)C(=O)C(C)C(O)C(C)C/C(C)=C/COC(=O)NCCCO)/C=C/C1CC=CC(=O)O1.

What is the InChIKey of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate?

The InChIKey is QFNOKFNIVIUOSU-JXVMTBNESA-N. The full InChI is InChI=1S/C34H51NO7/c1-24(16-17-30-14-10-15-31(37)42-30)12-8-7-9-13-25(2)22-27(4)32(38)29(6)33(39)28(5)23-26(3)18-21-41-34(40)35-19-11-20-36/h9-10,12-13,15-18,22,27-30,33,36,39H,7-8,11,14,19-21,23H2,1-6H3,(H,35,40)/b13-9+,17-16+,24-12-,25-22+,26-18+.

What are the key properties of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate?

[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate has a molecular weight of 585.78 g/mol, XLogP of 5.93, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 145465955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).