1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea

C37H55N3O9 — CID 6626715

About 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea

1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea (PubChem CID 6626715) has the molecular formula C37H55N3O9 and a molecular weight of 685.86 g/mol. Its IUPAC name is 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea
• PubChem CID: 6626715
• Molecular Formula: C37H55N3O9
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.39
• IUPAC Name: 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC)C[C@H](N(C)C(=O)NCCOCCO)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C37H55N3O9/c1-5-19-47-27-13-14-32-30(24-27)34-28(12-8-10-17-42)26(11-7-9-16-41)23-29-31(39-45-4)25-33(37(49-32,35(29)34)48-20-6-2)40(3)36(44)38-15-21-46-22-18-43/h5-6,13-14,23-24,26,28,33-35,41-43H,1-2,7-12,15-22,25H2,3-4H3,(H,38,44)/t26-,28+,33-,34+,35+,37+/m0/s1
• InChIKey: KLDGEPLXMUEZFD-HJBYOIPWSA-N
• XLogP: 4.17
• TPSA: 151.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	4.17
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-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

The IUPAC name of 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea (CID 6626715) is 1-[(1S,9S,10S,15R,16R,17S)-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-[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-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

The canonical SMILES for 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC)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-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

The InChIKey is KLDGEPLXMUEZFD-HJBYOIPWSA-N. The full InChI is InChI=1S/C37H55N3O9/c1-5-19-47-27-13-14-32-30(24-27)34-28(12-8-10-17-42)26(11-7-9-16-41)23-29-31(39-45-4)25-33(37(49-32,35(29)34)48-20-6-2)40(3)36(44)38-15-21-46-22-18-43/h5-6,13-14,23-24,26,28,33-35,41-43H,1-2,7-12,15-22,25H2,3-4H3,(H,38,44)/t26-,28+,33-,34+,35+,37+/m0/s1.

What are the key properties of 1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea?

1-[(1S,9S,10S,15R,16R,17S)-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea has a molecular weight of 685.86 g/mol, XLogP of 4.17, 21 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-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-[2-(2-hydroxyethoxy)ethyl]-1-methylurea is sourced from PubChem (CID 6626715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).