(4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate

C60H78N4O11 — CID 5236375

About (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate

(4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate (PubChem CID 5236375) has the molecular formula C60H78N4O11 and a molecular weight of 1031.30 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate
• PubChem CID: 5236375
• Molecular Formula: C60H78N4O11
• Molecular Weight: 1031.30 g/mol
• Exact Mass: 1030.57
• IUPAC Name: (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32
• InChI: InChI=1S/C60H78N4O11/c1-4-7-8-9-10-11-12-13-14-19-35-61-58(67)73-48-33-34-54-52(40-48)56-50(28-18-21-37-66)44(24-17-20-36-65)39-51-53(62-72-6-3)41-55(60(75-54,57(51)56)71-38-5-2)63(42-45-26-22-25-43-23-15-16-27-49(43)45)59(68)74-47-31-29-46(30-32-47)64(69)70/h5,15-16,22-23,25-27,29-34,39-40,44,50,55-57,65-66H,2,4,6-14,17-21,24,28,35-38,41-42H2,1,3H3,(H,61,67)
• InChIKey: HSAMTVIETKNSAG-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.30
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate?

The IUPAC name of (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate (CID 5236375) is (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate.

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

The canonical SMILES for (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1cccc4ccccc14)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32.

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

The InChIKey is HSAMTVIETKNSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N4O11/c1-4-7-8-9-10-11-12-13-14-19-35-61-58(67)73-48-33-34-54-52(40-48)56-50(28-18-21-37-66)44(24-17-20-36-65)39-51-53(62-72-6-3)41-55(60(75-54,57(51)56)71-38-5-2)63(42-45-26-22-25-43-23-15-16-27-49(43)45)59(68)74-47-31-29-46(30-32-47)64(69)70/h5,15-16,22-23,25-27,29-34,39-40,44,50,55-57,65-66H,2,4,6-14,17-21,24,28,35-38,41-42H2,1,3H3,(H,61,67).

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

(4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate has a molecular weight of 1031.30 g/mol, XLogP of 13.11, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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)carbamate is sourced from PubChem (CID 5236375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).