N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide

C62H82N2O8S — CID 3878803

About N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide

N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide (PubChem CID 3878803) has the molecular formula C62H82N2O8S and a molecular weight of 1015.41 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide
• PubChem CID: 3878803
• Molecular Formula: C62H82N2O8S
• Molecular Weight: 1015.41 g/mol
• Exact Mass: 1014.58
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C62H82N2O8S/c1-4-6-7-8-9-10-11-12-13-29-58(67)64(44-47-26-22-25-45-23-14-15-27-51(45)47)57-43-55(63-72-59-30-18-21-40-68-59)53-41-46(24-16-19-37-65)52(28-17-20-38-66)60-54-42-49(70-48-31-34-50(73-3)35-32-48)33-36-56(54)71-62(57,61(53)60)69-39-5-2/h5,14-15,22-23,25-27,31-36,41-42,46,52,57,59-61,65-66H,2,4,6-13,16-21,24,28-30,37-40,43-44H2,1,3H3
• InChIKey: UDYBJSNQJAGJAU-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.41
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide (CID 3878803) is N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide is C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide?

The InChIKey is UDYBJSNQJAGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82N2O8S/c1-4-6-7-8-9-10-11-12-13-29-58(67)64(44-47-26-22-25-45-23-14-15-27-51(45)47)57-43-55(63-72-59-30-18-21-40-68-59)53-41-46(24-16-19-37-65)52(28-17-20-38-66)60-54-42-49(70-48-31-34-50(73-3)35-32-48)33-36-56(54)71-62(57,61(53)60)69-39-5-2/h5,14-15,22-23,25-27,31-36,41-42,46,52,57,59-61,65-66H,2,4,6-13,16-21,24,28-30,37-40,43-44H2,1,3H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide?

N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide has a molecular weight of 1015.41 g/mol, XLogP of 14.46, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-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)dodecanamide is sourced from PubChem (CID 3878803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).