2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C60H84N4O12 — CID 4270139

About 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 4270139) has the molecular formula C60H84N4O12 and a molecular weight of 1053.35 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 4270139
• Molecular Formula: C60H84N4O12
• Molecular Weight: 1053.35 g/mol
• Exact Mass: 1052.61
• IUPAC Name: 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C60H84N4O12/c1-4-7-8-9-10-11-12-13-14-20-33-61-58(67)75-49-31-32-54-52(41-49)56-50(26-19-22-36-66)47(25-18-21-35-65)40-51-53(62-74-44-46-27-29-48(30-28-46)64(69)70)42-55(60(76-54,57(51)56)73-37-6-3)63(34-5-2)59(68)72-39-38-71-43-45-23-16-15-17-24-45/h6,15-17,23-24,27-32,40-41,47,50,55-57,65-66H,3-5,7-14,18-22,25-26,33-39,42-44H2,1-2H3,(H,61,67)
• InChIKey: SMWVQCSMMWKJFI-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 200.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.35
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 4270139) is 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)CC1N(CCC)C(=O)OCCOCc1ccccc1)C32.

What is the InChIKey of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The InChIKey is SMWVQCSMMWKJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84N4O12/c1-4-7-8-9-10-11-12-13-14-20-33-61-58(67)75-49-31-32-54-52(41-49)56-50(26-19-22-36-66)47(25-18-21-35-65)40-51-53(62-74-44-46-27-29-48(30-28-46)64(69)70)42-55(60(76-54,57(51)56)73-37-6-3)63(34-5-2)59(68)72-39-38-71-43-45-23-16-15-17-24-45/h6,15-17,23-24,27-32,40-41,47,50,55-57,65-66H,3-5,7-14,18-22,25-26,33-39,42-44H2,1-2H3,(H,61,67).

What are the key properties of 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 1053.35 g/mol, XLogP of 12.50, 35 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 4270139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).