ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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

C46H60N2O10 — CID 3567355

About ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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

ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 3567355) has the molecular formula C46H60N2O10 and a molecular weight of 800.99 g/mol. Its IUPAC name is ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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: ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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: 3567355
• Molecular Formula: C46H60N2O10
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.42
• IUPAC Name: ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCOCCO)C(=O)OCC)C32
• InChI: InChI=1S/C46H60N2O10/c1-4-25-55-46-42(48(45(52)54-5-2)21-26-53-27-24-51)31-40(47-56-6-3)38-29-34(15-9-11-22-49)37(16-10-12-23-50)43(44(38)46)39-30-36(19-20-41(39)58-46)57-35-18-17-32-13-7-8-14-33(32)28-35/h4,7-8,13-14,17-20,28-30,34,37,42-44,49-51H,1,5-6,9-12,15-16,21-27,31H2,2-3H3
• InChIKey: WWBZCGQPBAKEIQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 3567355) is ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCOCCO)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 WWBZCGQPBAKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O10/c1-4-25-55-46-42(48(45(52)54-5-2)21-26-53-27-24-51)31-40(47-56-6-3)38-29-34(15-9-11-22-49)37(16-10-12-23-50)43(44(38)46)39-30-36(19-20-41(39)58-46)57-35-18-17-32-13-7-8-14-33(32)28-35/h4,7-8,13-14,17-20,28-30,34,37,42-44,49-51H,1,5-6,9-12,15-16,21-27,31H2,2-3H3.

What are the key properties of ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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?

ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 800.99 g/mol, XLogP of 7.75, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 3567355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).