3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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

C56H70N2O7S — CID 3892243

About 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 3892243) has the molecular formula C56H70N2O7S and a molecular weight of 915.25 g/mol. Its IUPAC name is 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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: 3892243
• Molecular Formula: C56H70N2O7S
• Molecular Weight: 915.25 g/mol
• Exact Mass: 914.49
• IUPAC Name: 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C56H70N2O7S/c1-3-33-63-56-52(58(53(61)30-27-40-17-8-9-18-40)39-43-22-16-21-41-19-10-11-25-46(41)43)38-50(57-64-4-2)48-36-42(20-12-14-31-59)47(26-13-15-32-60)54(55(48)56)49-37-44(28-29-51(49)65-56)62-34-35-66-45-23-6-5-7-24-45/h3,5-7,10-11,16,19,21-25,28-29,36-37,40,42,47,52,54-55,59-60H,1,4,8-9,12-15,17-18,20,26-27,30-35,38-39H2,2H3
• InChIKey: HHKMYXOYMFFOHV-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.25
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 3892243) is 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)CCC1CCCC1)C32.

What is the InChIKey of 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 HHKMYXOYMFFOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N2O7S/c1-3-33-63-56-52(58(53(61)30-27-40-17-8-9-18-40)39-43-22-16-21-41-19-10-11-25-46(41)43)38-50(57-64-4-2)48-36-42(20-12-14-31-59)47(26-13-15-32-60)54(55(48)56)49-37-44(28-29-51(49)65-56)62-34-35-66-45-23-6-5-7-24-45/h3,5-7,10-11,16,19,21-25,28-29,36-37,40,42,47,52,54-55,59-60H,1,4,8-9,12-15,17-18,20,26-27,30-35,38-39H2,2H3.

What are the key properties of 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 915.25 g/mol, XLogP of 11.66, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 3892243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).