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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea

C43H59N3O9 — CID 6626586

About 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea

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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea (PubChem CID 6626586) has the molecular formula C43H59N3O9 and a molecular weight of 761.96 g/mol. Its IUPAC name is 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea.

Molecular Properties

• Compound Name: 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea
• PubChem CID: 6626586
• Molecular Formula: C43H59N3O9
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.43
• IUPAC Name: 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccccc4)C[C@H](N(C)C(=O)NCCOCCO)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C43H59N3O9/c1-4-23-52-33-17-18-38-36(28-33)40-34(16-10-12-21-48)32(15-9-11-20-47)27-35-37(45-54-30-31-13-7-6-8-14-31)29-39(43(55-38,41(35)40)53-24-5-2)46(3)42(50)44-19-25-51-26-22-49/h4-8,13-14,17-18,27-28,32,34,39-41,47-49H,1-2,9-12,15-16,19-26,29-30H2,3H3,(H,44,50)/t32-,34+,39-,40+,41+,43+/m0/s1
• InChIKey: OQAMGDDVKBZUEJ-GTOJTZOQSA-N
• XLogP: 5.74
• TPSA: 151.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
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-[(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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

The IUPAC name of 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea (CID 6626586) is 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea.

What is the SMILES notation for 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

The canonical SMILES for 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccccc4)C[C@H](N(C)C(=O)NCCOCCO)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

The InChIKey is OQAMGDDVKBZUEJ-GTOJTZOQSA-N. The full InChI is InChI=1S/C43H59N3O9/c1-4-23-52-33-17-18-38-36(28-33)40-34(16-10-12-21-48)32(15-9-11-20-47)27-35-37(45-54-30-31-13-7-6-8-14-31)29-39(43(55-38,41(35)40)53-24-5-2)46(3)42(50)44-19-25-51-26-22-49/h4-8,13-14,17-18,27-28,32,34,39-41,47-49H,1-2,9-12,15-16,19-26,29-30H2,3H3,(H,44,50)/t32-,34+,39-,40+,41+,43+/m0/s1.

What are the key properties of 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea has a molecular weight of 761.96 g/mol, XLogP of 5.74, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylurea is sourced from PubChem (CID 6626586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).