N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C53H67N3O12S — CID 5017757

About N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 5017757) has the molecular formula C53H67N3O12S and a molecular weight of 970.19 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 5017757
• Molecular Formula: C53H67N3O12S
• Molecular Weight: 970.19 g/mol
• Exact Mass: 969.44
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C53H67N3O12S/c1-2-29-66-53-48(55(25-31-63-32-28-59)49(60)24-19-38-17-20-40(21-18-38)56(61)62)37-46(54-68-50-16-8-11-30-65-50)44-35-39(12-6-9-26-57)43(15-7-10-27-58)51(52(44)53)45-36-41(22-23-47(45)67-53)64-33-34-69-42-13-4-3-5-14-42/h2-5,13-14,17-24,35-36,39,43,48,50-52,57-59H,1,6-12,15-16,25-34,37H2
• InChIKey: UKBMTVIPUQYKSF-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 191.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.19
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 5017757) is N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is UKBMTVIPUQYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67N3O12S/c1-2-29-66-53-48(55(25-31-63-32-28-59)49(60)24-19-38-17-20-40(21-18-38)56(61)62)37-46(54-68-50-16-8-11-30-65-50)44-35-39(12-6-9-26-57)43(15-7-10-27-58)51(52(44)53)45-36-41(22-23-47(45)67-53)64-33-34-69-42-13-4-3-5-14-42/h2-5,13-14,17-24,35-36,39,43,48,50-52,57-59H,1,6-12,15-16,25-34,37H2.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?

N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 970.19 g/mol, XLogP of 8.48, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5017757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).