N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide

C54H58N2O7S — CID 3925314

About N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide

N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide (PubChem CID 3925314) has the molecular formula C54H58N2O7S and a molecular weight of 879.13 g/mol. Its IUPAC name is N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide
• PubChem CID: 3925314
• Molecular Formula: C54H58N2O7S
• Molecular Weight: 879.13 g/mol
• Exact Mass: 878.40
• IUPAC Name: N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1Sc1ccc(NC(C)=O)cc1)C32
• InChI: InChI=1S/C54H58N2O7S/c1-3-32-60-54-51(64-45-27-22-42(23-28-45)55-37(2)59)35-49(56-61-36-38-14-6-4-7-15-38)47-33-41(18-10-12-30-57)46(19-11-13-31-58)52(53(47)54)48-34-44(26-29-50(48)63-54)62-43-24-20-40(21-25-43)39-16-8-5-9-17-39/h3-9,14-17,20-29,33-34,41,46,51-53,57-58H,1,10-13,18-19,30-32,35-36H2,2H3,(H,55,59)
• InChIKey: VJYHVIRNKPYQIN-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 118.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.13
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
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 N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

The IUPAC name of N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide (CID 3925314) is N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1Sc1ccc(NC(C)=O)cc1)C32.

What is the InChIKey of N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

The InChIKey is VJYHVIRNKPYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N2O7S/c1-3-32-60-54-51(64-45-27-22-42(23-28-45)55-37(2)59)35-49(56-61-36-38-14-6-4-7-15-38)47-33-41(18-10-12-30-57)46(19-11-13-31-58)52(53(47)54)48-34-44(26-29-50(48)63-54)62-43-24-20-40(21-25-43)39-16-8-5-9-17-39/h3-9,14-17,20-29,33-34,41,46,51-53,57-58H,1,10-13,18-19,30-32,35-36H2,2H3,(H,55,59).

What are the key properties of N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide?

N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide has a molecular weight of 879.13 g/mol, XLogP of 11.73, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 3925314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).