1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea

C36H49N3O7 — CID 3576309

About 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea

1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea (PubChem CID 3576309) has the molecular formula C36H49N3O7 and a molecular weight of 635.80 g/mol. Its IUPAC name is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea.

Molecular Properties

• Compound Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
• PubChem CID: 3576309
• Molecular Formula: C36H49N3O7
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.36
• IUPAC Name: 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea
• SMILES: CCCNC(=O)N(C)C1CC(=NOCc2ccccc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(O)ccc4OC1(O)C23
• InChI: InChI=1S/C36H49N3O7/c1-3-17-37-35(43)39(2)32-22-30(38-45-23-24-11-5-4-6-12-24)28-20-25(13-7-9-18-40)27(14-8-10-19-41)33-29-21-26(42)15-16-31(29)46-36(32,44)34(28)33/h4-6,11-12,15-16,20-21,25,27,32-34,40-42,44H,3,7-10,13-14,17-19,22-23H2,1-2H3,(H,37,43)
• InChIKey: ZHXYXWCGJFLBMZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 144.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?

The IUPAC name of 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea (CID 3576309) is 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea.

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

The canonical SMILES for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea is CCCNC(=O)N(C)C1CC(=NOCc2ccccc2)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-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea?

The InChIKey is ZHXYXWCGJFLBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O7/c1-3-17-37-35(43)39(2)32-22-30(38-45-23-24-11-5-4-6-12-24)28-20-25(13-7-9-18-40)27(14-8-10-19-41)33-29-21-26(42)15-16-31(29)46-36(32,44)34(28)33/h4-6,11-12,15-16,20-21,25,27,32-34,40-42,44H,3,7-10,13-14,17-19,22-23H2,1-2H3,(H,37,43).

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

1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea has a molecular weight of 635.80 g/mol, XLogP of 5.07, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methyl-3-propylurea is sourced from PubChem (CID 3576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).