3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea

C41H53N3O9 — CID 6626713

About 3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea

3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea (PubChem CID 6626713) has the molecular formula C41H53N3O9 and a molecular weight of 731.89 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-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]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea
• PubChem CID: 6626713
• Molecular Formula: C41H53N3O9
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.38
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-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]-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)NCc4ccc5c(c4)OCO5)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C41H53N3O9/c1-5-19-49-29-14-16-34-32(23-29)38-30(12-8-10-18-46)28(11-7-9-17-45)22-31-33(43-48-4)24-37(41(53-34,39(31)38)52-20-6-2)44(3)40(47)42-25-27-13-15-35-36(21-27)51-26-50-35/h5-6,13-16,21-23,28,30,37-39,45-46H,1-2,7-12,17-20,24-26H2,3-4H3,(H,42,47)/t28-,30+,37-,38+,39+,41+/m0/s1
• InChIKey: AZKZQNYDSIWVEI-PAQXBIDYSA-N
• XLogP: 6.09
• TPSA: 140.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	6.09
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-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]-1-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea (CID 6626713) is 3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea.

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-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]-1-methylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-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]-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)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-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]-1-methylurea?

The InChIKey is AZKZQNYDSIWVEI-PAQXBIDYSA-N. The full InChI is InChI=1S/C41H53N3O9/c1-5-19-49-29-14-16-34-32(23-29)38-30(12-8-10-18-46)28(11-7-9-17-45)22-31-33(43-48-4)24-37(41(53-34,39(31)38)52-20-6-2)44(3)40(47)42-25-27-13-15-35-36(21-27)51-26-50-35/h5-6,13-16,21-23,28,30,37-39,45-46H,1-2,7-12,17-20,24-26H2,3-4H3,(H,42,47)/t28-,30+,37-,38+,39+,41+/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-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]-1-methylurea?

3-(1,3-benzodioxol-5-ylmethyl)-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]-1-methylurea has a molecular weight of 731.89 g/mol, XLogP of 6.09, 18 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-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]-1-methylurea is sourced from PubChem (CID 6626713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).