N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide

C49H67N3O11 — CID 6626884

About N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide (PubChem CID 6626884) has the molecular formula C49H67N3O11 and a molecular weight of 874.08 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide
• PubChem CID: 6626884
• Molecular Formula: C49H67N3O11
• Molecular Weight: 874.08 g/mol
• Exact Mass: 873.48
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@H](N(CCOCCO)C(=O)CCC4CCCC4)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C49H67N3O11/c1-3-27-60-39-20-21-44-42(32-39)47-40(14-8-10-25-54)37(13-7-9-24-53)31-41-43(50-62-34-36-15-18-38(19-16-36)52(57)58)33-45(49(63-44,48(41)47)61-28-4-2)51(23-29-59-30-26-55)46(56)22-17-35-11-5-6-12-35/h3-4,15-16,18-21,31-32,35,37,40,45,47-48,53-55H,1-2,5-14,17,22-30,33-34H2/t37-,40+,45-,47+,48+,49+/m0/s1
• InChIKey: KMGKMNCYNMYSAG-XZSNWVTFSA-N
• XLogP: 7.80
• TPSA: 182.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.08
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide (CID 6626884) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@H](N(CCOCCO)C(=O)CCC4CCCC4)[C@@](OCC=C)(O2)[C@H]31.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

The InChIKey is KMGKMNCYNMYSAG-XZSNWVTFSA-N. The full InChI is InChI=1S/C49H67N3O11/c1-3-27-60-39-20-21-44-42(32-39)47-40(14-8-10-25-54)37(13-7-9-24-53)31-41-43(50-62-34-36-15-18-38(19-16-36)52(57)58)33-45(49(63-44,48(41)47)61-28-4-2)51(23-29-59-30-26-55)46(56)22-17-35-11-5-6-12-35/h3-4,15-16,18-21,31-32,35,37,40,45,47-48,53-55H,1-2,5-14,17,22-30,33-34H2/t37-,40+,45-,47+,48+,49+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide?

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide has a molecular weight of 874.08 g/mol, XLogP of 7.80, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)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-cyclopentyl-N-[2-(2-hydroxyethoxy)ethyl]propanamide is sourced from PubChem (CID 6626884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).