(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate

C47H59N3O12S — CID 4018174

About (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate

(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate (PubChem CID 4018174) has the molecular formula C47H59N3O12S and a molecular weight of 890.06 g/mol. Its IUPAC name is (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate
• PubChem CID: 4018174
• Molecular Formula: C47H59N3O12S
• Molecular Weight: 890.06 g/mol
• Exact Mass: 889.38
• IUPAC Name: (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCOCCO)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C47H59N3O12S/c1-3-25-60-47-43(49(21-26-58-27-24-53)46(54)61-35-17-15-34(16-18-35)50(55)56)32-41(48-57-2)39-30-33(11-7-9-22-51)38(14-8-10-23-52)44(45(39)47)40-31-36(19-20-42(40)62-47)59-28-29-63-37-12-5-4-6-13-37/h3-6,12-13,15-20,30-31,33,38,43-45,51-53H,1,7-11,14,21-29,32H2,2H3
• InChIKey: OFMAKKVTTOYJLG-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 191.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.06
LogP ≤ 5	7.54
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate?

The IUPAC name of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate (CID 4018174) is (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate.

What is the SMILES notation for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate?

The canonical SMILES for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCOCCO)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

What is the InChIKey of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate?

The InChIKey is OFMAKKVTTOYJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N3O12S/c1-3-25-60-47-43(49(21-26-58-27-24-53)46(54)61-35-17-15-34(16-18-35)50(55)56)32-41(48-57-2)39-30-33(11-7-9-22-51)38(14-8-10-23-52)44(45(39)47)40-31-36(19-20-42(40)62-47)59-28-29-63-37-12-5-4-6-13-37/h3-6,12-13,15-20,30-31,33,38,43-45,51-53H,1,7-11,14,21-29,32H2,2H3.

What are the key properties of (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate?

(4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate has a molecular weight of 890.06 g/mol, XLogP of 7.54, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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]carbamate is sourced from PubChem (CID 4018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).