1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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

C44H64N4O9 — CID 3509361

About 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 3509361) has the molecular formula C44H64N4O9 and a molecular weight of 793.01 g/mol. Its IUPAC name is 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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: 3509361
• Molecular Formula: C44H64N4O9
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.47
• IUPAC Name: 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)CC(N(C)C(=O)NCCCN4CCCC4=O)C(OCC=C)(O2)C31
• InChI: InChI=1S/C44H64N4O9/c1-4-25-53-32-18-19-37-35(29-32)41-33(15-7-10-24-50)31(14-6-9-23-49)28-34-36(46-57-40-17-8-11-27-54-40)30-38(44(56-37,42(34)41)55-26-5-2)47(3)43(52)45-20-13-22-48-21-12-16-39(48)51/h4-5,18-19,28-29,31,33,38,40-42,49-50H,1-2,6-17,20-27,30H2,3H3,(H,45,52)
• InChIKey: UTYZLVHOARKHOL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 151.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 3509361) is 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)CC(N(C)C(=O)NCCCN4CCCC4=O)C(OCC=C)(O2)C31.

What is the InChIKey of 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 UTYZLVHOARKHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N4O9/c1-4-25-53-32-18-19-37-35(29-32)41-33(15-7-10-24-50)31(14-6-9-23-49)28-34-36(46-57-40-17-8-11-27-54-40)30-38(44(56-37,42(34)41)55-26-5-2)47(3)43(52)45-20-13-22-48-21-12-16-39(48)51/h4-5,18-19,28-29,31,33,38,40-42,49-50H,1-2,6-17,20-27,30H2,3H3,(H,45,52).

What are the key properties of 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-(oxan-2-yloxyimino)-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 793.01 g/mol, XLogP of 6.07, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3509361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).