1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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

C38H56N4O9 — CID 3993397

About 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3993397) has the molecular formula C38H56N4O9 and a molecular weight of 712.88 g/mol. Its IUPAC name is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 3993397
• Molecular Formula: C38H56N4O9
• Molecular Weight: 712.88 g/mol
• Exact Mass: 712.40
• IUPAC Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: CN(C(=O)NCCCN1CCCC1=O)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
• InChI: InChI=1S/C38H56N4O9/c1-41(37(47)39-16-9-18-42-17-8-12-33(42)46)32-24-30(40-51-34-13-4-7-21-49-34)28-22-25(10-2-5-19-43)27(11-3-6-20-44)35-29-23-26(45)14-15-31(29)50-38(32,48)36(28)35/h14-15,22-23,25,27,32,34-36,43-45,48H,2-13,16-21,24H2,1H3,(H,39,47)
• InChIKey: BLOMFEFRRAPTMP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 173.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.88
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3993397) is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 CN(C(=O)NCCCN1CCCC1=O)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23.

What is the InChIKey of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 BLOMFEFRRAPTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O9/c1-41(37(47)39-16-9-18-42-17-8-12-33(42)46)32-24-30(40-51-34-13-4-7-21-49-34)28-22-25(10-2-5-19-43)27(11-3-6-20-44)35-29-23-26(45)14-15-31(29)50-38(32,48)36(28)35/h14-15,22-23,25,27,32,34-36,43-45,48H,2-13,16-21,24H2,1H3,(H,39,47).

What are the key properties of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 712.88 g/mol, XLogP of 4.00, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 3993397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).