3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide

C60H67N3O10 — CID 4267146

About 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide

3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide (PubChem CID 4267146) has the molecular formula C60H67N3O10 and a molecular weight of 990.21 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide
• PubChem CID: 4267146
• Molecular Formula: C60H67N3O10
• Molecular Weight: 990.21 g/mol
• Exact Mass: 989.48
• IUPAC Name: 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C60H67N3O10/c1-2-33-70-60-56(62(57(67)30-25-41-13-3-4-14-41)38-46-19-12-18-44-16-5-6-21-50(44)46)37-54(61-71-40-42-23-26-47(27-24-42)63(68)69)52-35-45(17-7-9-31-64)51(22-8-10-32-65)58(59(52)60)53-36-49(28-29-55(53)73-60)72-48-20-11-15-43(34-48)39-66/h2,5-6,11-12,15-16,18-21,23-24,26-29,34-36,39,41,45,51,56,58-59,64-65H,1,3-4,7-10,13-14,17,22,25,30-33,37-38,40H2
• InChIKey: LINXRKKWXYBZPD-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 170.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.21
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide?

The IUPAC name of 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide (CID 4267146) is 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide?

The canonical SMILES for 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32.

What is the InChIKey of 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide?

The InChIKey is LINXRKKWXYBZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N3O10/c1-2-33-70-60-56(62(57(67)30-25-41-13-3-4-14-41)38-46-19-12-18-44-16-5-6-21-50(44)46)37-54(61-71-40-42-23-26-47(27-24-42)63(68)69)52-35-45(17-7-9-31-64)51(22-8-10-32-65)58(59(52)60)53-36-49(28-29-55(53)73-60)72-48-20-11-15-43(34-48)39-66/h2,5-6,11-12,15-16,18-21,23-24,26-29,34-36,39,41,45,51,56,58-59,64-65H,1,3-4,7-10,13-14,17,22,25,30-33,37-38,40H2.

What are the key properties of 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide?

3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide has a molecular weight of 990.21 g/mol, XLogP of 12.19, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-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)propanamide is sourced from PubChem (CID 4267146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).