1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

C43H64N4O8 — CID 4560435

About 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 4560435) has the molecular formula C43H64N4O8 and a molecular weight of 765.00 g/mol. Its IUPAC name is 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• PubChem CID: 4560435
• Molecular Formula: C43H64N4O8
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.47
• IUPAC Name: 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC(C)(C)C)CC(N(C)C(=O)NCCCN4CCCC4=O)C(OCC=C)(O2)C31
• InChI: InChI=1S/C43H64N4O8/c1-7-25-52-31-18-19-36-34(28-31)39-32(16-10-12-24-49)30(15-9-11-23-48)27-33-35(45-55-42(3,4)5)29-37(43(54-36,40(33)39)53-26-8-2)46(6)41(51)44-20-14-22-47-21-13-17-38(47)50/h7-8,18-19,27-28,30,32,37,39-40,48-49H,1-2,9-17,20-26,29H2,3-6H3,(H,44,51)
• InChIKey: WRXNHKNQEBAVLJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 142.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?

The IUPAC name of 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 4560435) is 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

What is the SMILES notation for 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?

The canonical SMILES for 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC(C)(C)C)CC(N(C)C(=O)NCCCN4CCCC4=O)C(OCC=C)(O2)C31.

What is the InChIKey of 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?

The InChIKey is WRXNHKNQEBAVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N4O8/c1-7-25-52-31-18-19-36-34(28-31)39-32(16-10-12-24-49)30(15-9-11-23-48)27-33-35(45-55-42(3,4)5)29-37(43(54-36,40(33)39)53-26-8-2)46(6)41(51)44-20-14-22-47-21-13-17-38(47)50/h7-8,18-19,27-28,30,32,37,39-40,48-49H,1-2,9-17,20-26,29H2,3-6H3,(H,44,51).

What are the key properties of 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?

1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 765.00 g/mol, XLogP of 6.34, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 4560435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).