3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea

C49H61N3O9 — CID 6626560

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea

3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea (PubChem CID 6626560) has the molecular formula C49H61N3O9 and a molecular weight of 836.04 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea
• PubChem CID: 6626560
• Molecular Formula: C49H61N3O9
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.44
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccccc4)C[C@H](N(CCC)C(=O)NCc4ccc5c(c4)OCO5)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C49H61N3O9/c1-4-22-52(48(55)50-31-35-18-20-43-44(27-35)58-33-57-43)45-30-41(51-60-32-34-14-8-7-9-15-34)39-28-36(16-10-12-23-53)38(17-11-13-24-54)46-40-29-37(56-25-5-2)19-21-42(40)61-49(45,47(39)46)59-26-6-3/h5-9,14-15,18-21,27-29,36,38,45-47,53-54H,2-4,10-13,16-17,22-26,30-33H2,1H3,(H,50,55)/t36-,38+,45-,46+,47+,49+/m0/s1
• InChIKey: VDKUSVCUBRPVNH-JNNGQOQZSA-N
• XLogP: 8.44
• TPSA: 140.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	8.44
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 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea (CID 6626560) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccccc4)C[C@H](N(CCC)C(=O)NCc4ccc5c(c4)OCO5)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea?

The InChIKey is VDKUSVCUBRPVNH-JNNGQOQZSA-N. The full InChI is InChI=1S/C49H61N3O9/c1-4-22-52(48(55)50-31-35-18-20-43-44(27-35)58-33-57-43)45-30-41(51-60-32-34-14-8-7-9-15-34)39-28-36(16-10-12-23-53)38(17-11-13-24-54)46-40-29-37(56-25-5-2)19-21-42(40)61-49(45,47(39)46)59-26-6-3/h5-9,14-15,18-21,27-29,36,38,45-47,53-54H,2-4,10-13,16-17,22-26,30-33H2,1H3,(H,50,55)/t36-,38+,45-,46+,47+,49+/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea?

3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea has a molecular weight of 836.04 g/mol, XLogP of 8.44, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-propylurea is sourced from PubChem (CID 6626560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).