N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide

C49H61N3O9 — CID 6629748

About N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide

N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 6629748) has the molecular formula C49H61N3O9 and a molecular weight of 836.04 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 6629748
• Molecular Formula: C49H61N3O9
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.44
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)c1ccc4c(c1)OCO4)[C@H]32
• InChI: InChI=1S/C49H61N3O9/c1-3-20-52(48(55)36-16-18-43-44(29-36)58-33-57-43)45-31-41(50-60-32-34-12-6-5-7-13-34)39-28-35(14-8-10-24-53)38(15-9-11-25-54)46-40-30-37(56-27-23-51-21-22-51)17-19-42(40)61-49(45,47(39)46)59-26-4-2/h4-7,12-13,16-19,28-30,35,38,45-47,53-54H,2-3,8-11,14-15,20-27,31-33H2,1H3/t35-,38+,45-,46+,47+,49+/m0/s1
• InChIKey: RYESBGSXQMWECX-BAFNCERJSA-N
• XLogP: 7.50
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 6629748) is N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide is C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)c1ccc4c(c1)OCO4)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is RYESBGSXQMWECX-BAFNCERJSA-N. The full InChI is InChI=1S/C49H61N3O9/c1-3-20-52(48(55)36-16-18-43-44(29-36)58-33-57-43)45-31-41(50-60-32-34-12-6-5-7-13-34)39-28-35(14-8-10-24-53)38(15-9-11-25-54)46-40-30-37(56-27-23-51-21-22-51)17-19-42(40)61-49(45,47(39)46)59-26-4-2/h4-7,12-13,16-19,28-30,35,38,45-47,53-54H,2-3,8-11,14-15,20-27,31-33H2,1H3/t35-,38+,45-,46+,47+,49+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 836.04 g/mol, XLogP of 7.50, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6629748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).