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

C52H74N2O9 — CID 6626737

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (PubChem CID 6626737) has the molecular formula C52H74N2O9 and a molecular weight of 871.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
• PubChem CID: 6626737
• Molecular Formula: C52H74N2O9
• Molecular Weight: 871.17 g/mol
• Exact Mass: 870.54
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCC)C[C@H](N(Cc4ccc5c(c4)OCO5)C(=O)CCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C52H74N2O9/c1-5-9-10-11-12-13-14-15-16-23-49(57)54(36-38-24-26-46-47(32-38)60-37-59-46)48-35-44(53-62-8-4)42-33-39(21-17-19-28-55)41(22-18-20-29-56)50-43-34-40(58-30-6-2)25-27-45(43)63-52(48,51(42)50)61-31-7-3/h6-7,24-27,32-34,39,41,48,50-51,55-56H,2-3,5,8-23,28-31,35-37H2,1,4H3/t39-,41+,48-,50+,51+,52+/m0/s1
• InChIKey: PNNZJXDIRRMCBV-MXQUXGOCSA-N
• XLogP: 10.58
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.17
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
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 N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (CID 6626737) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCC)C[C@H](N(Cc4ccc5c(c4)OCO5)C(=O)CCCCCCCCCCC)[C@@](OCC=C)(O2)[C@H]31.

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

The InChIKey is PNNZJXDIRRMCBV-MXQUXGOCSA-N. The full InChI is InChI=1S/C52H74N2O9/c1-5-9-10-11-12-13-14-15-16-23-49(57)54(36-38-24-26-46-47(32-38)60-37-59-46)48-35-44(53-62-8-4)42-33-39(21-17-19-28-55)41(22-18-20-29-56)50-43-34-40(58-30-6-2)25-27-45(43)63-52(48,51(42)50)61-31-7-3/h6-7,24-27,32-34,39,41,48,50-51,55-56H,2-3,5,8-23,28-31,35-37H2,1,4H3/t39-,41+,48-,50+,51+,52+/m0/s1.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide has a molecular weight of 871.17 g/mol, XLogP of 10.58, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide is sourced from PubChem (CID 6626737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).