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

C55H63N3O10 — CID 6626899

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6626899) has the molecular formula C55H63N3O10 and a molecular weight of 926.12 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6626899
• Molecular Formula: C55H63N3O10
• Molecular Weight: 926.12 g/mol
• Exact Mass: 925.45
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC4CCCCO4)C[C@H](N(Cc4cccc5ccccc45)C(=O)C=Cc4ccc([N+](=O)[O-])cc4)[C@@](OCC=C)(O2)[C@H]31
• InChI: InChI=1S/C55H63N3O10/c1-3-31-64-43-26-27-49-47(35-43)53-45(19-8-11-30-60)40(15-7-10-29-59)34-46-48(56-68-52-20-9-12-33-65-52)36-50(55(67-49,54(46)53)66-32-4-2)57(37-41-17-13-16-39-14-5-6-18-44(39)41)51(61)28-23-38-21-24-42(25-22-38)58(62)63/h3-6,13-14,16-18,21-28,34-35,40,45,50,52-54,59-60H,1-2,7-12,15,19-20,29-33,36-37H2/t40-,45+,50-,52?,53+,54+,55+/m0/s1
• InChIKey: VJCBBTWHBHGQMP-SCPQOIRDSA-N
• XLogP: 10.22
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.12
LogP ≤ 5	10.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 6626899) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is C=CCOc1ccc2c(c1)[C@H]1[C@H](CCCCO)[C@@H](CCCCO)C=C3C(=NOC4CCCCO4)C[C@H](N(Cc4cccc5ccccc45)C(=O)C=Cc4ccc([N+](=O)[O-])cc4)[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-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is VJCBBTWHBHGQMP-SCPQOIRDSA-N. The full InChI is InChI=1S/C55H63N3O10/c1-3-31-64-43-26-27-49-47(35-43)53-45(19-8-11-30-60)40(15-7-10-29-59)34-46-48(56-68-52-20-9-12-33-65-52)36-50(55(67-49,54(46)53)66-32-4-2)57(37-41-17-13-16-39-14-5-6-18-44(39)41)51(61)28-23-38-21-24-42(25-22-38)58(62)63/h3-6,13-14,16-18,21-28,34-35,40,45,50,52-54,59-60H,1-2,7-12,15,19-20,29-33,36-37H2/t40-,45+,50-,52?,53+,54+,55+/m0/s1.

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

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 926.12 g/mol, XLogP of 10.22, 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)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6626899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).