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

C42H62N4O8 — CID 4026090

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

1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea (PubChem CID 4026090) has the molecular formula C42H62N4O8 and a molecular weight of 750.98 g/mol. Its IUPAC name is 1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea.

Molecular Properties

• Compound Name: 1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea
• PubChem CID: 4026090
• Molecular Formula: C42H62N4O8
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.46
• IUPAC Name: 1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(CCC)C(=O)NCCCN4CCCC4=O)C(OCC=C)(O2)C31
• InChI: InChI=1S/C42H62N4O8/c1-5-20-46(41(50)43-19-13-22-45-21-12-16-38(45)49)37-29-35(44-51-4)33-27-30(14-8-10-23-47)32(15-9-11-24-48)39-34-28-31(52-25-6-2)17-18-36(34)54-42(37,40(33)39)53-26-7-3/h6-7,17-18,27-28,30,32,37,39-40,47-48H,2-3,5,8-16,19-26,29H2,1,4H3,(H,43,50)
• InChIKey: UMMMMIAECMNJJM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 142.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	5.95
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-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea?

The IUPAC name of 1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea (CID 4026090) is 1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea.

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

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

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

The InChIKey is UMMMMIAECMNJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N4O8/c1-5-20-46(41(50)43-19-13-22-45-21-12-16-38(45)49)37-29-35(44-51-4)33-27-30(14-8-10-23-47)32(15-9-11-24-48)39-34-28-31(52-25-6-2)17-18-36(34)54-42(37,40(33)39)53-26-7-3/h6-7,17-18,27-28,30,32,37,39-40,47-48H,2-3,5,8-16,19-26,29H2,1,4H3,(H,43,50).

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

1-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea has a molecular weight of 750.98 g/mol, XLogP of 5.95, 22 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-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1-propylurea is sourced from PubChem (CID 4026090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).