3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea

C36H47N3O9 — CID 6627061

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea

3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea (PubChem CID 6627061) has the molecular formula C36H47N3O9 and a molecular weight of 665.78 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea
• PubChem CID: 6627061
• Molecular Formula: C36H47N3O9
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.33
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea
• SMILES: CCON=C1C[C@H](N(C)C(=O)NCc2ccc3c(c2)OCO3)[C@@]2(O)Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C1[C@H]32
• InChI: InChI=1S/C36H47N3O9/c1-3-47-38-28-19-32(39(2)35(43)37-20-22-10-12-30-31(16-22)46-21-45-30)36(44)34-26(28)17-23(8-4-6-14-40)25(9-5-7-15-41)33(34)27-18-24(42)11-13-29(27)48-36/h10-13,16-18,23,25,32-34,40-42,44H,3-9,14-15,19-21H2,1-2H3,(H,37,43)/t23-,25+,32-,33+,34+,36+/m0/s1
• InChIKey: BWKRTWCDAIDHHV-NHTXFAGZSA-N
• XLogP: 4.41
• TPSA: 162.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	4.41
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 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea (CID 6627061) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea is CCON=C1C[C@H](N(C)C(=O)NCc2ccc3c(c2)OCO3)[C@@]2(O)Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C1[C@H]32.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea?

The InChIKey is BWKRTWCDAIDHHV-NHTXFAGZSA-N. The full InChI is InChI=1S/C36H47N3O9/c1-3-47-38-28-19-32(39(2)35(43)37-20-22-10-12-30-31(16-22)46-21-45-30)36(44)34-26(28)17-23(8-4-6-14-40)25(9-5-7-15-41)33(34)27-18-24(42)11-13-29(27)48-36/h10-13,16-18,23,25,32-34,40-42,44H,3-9,14-15,19-21H2,1-2H3,(H,37,43)/t23-,25+,32-,33+,34+,36+/m0/s1.

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

3-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea has a molecular weight of 665.78 g/mol, XLogP of 4.41, 13 rotatable bonds, 5 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)-12-ethoxyimino-4,9-dihydroxy-15,16-bis(4-hydroxybutyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-1-methylurea is sourced from PubChem (CID 6627061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).