ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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

C49H62N2O12 — CID 5185457

About ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 5185457) has the molecular formula C49H62N2O12 and a molecular weight of 871.04 g/mol. Its IUPAC name is ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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: 5185457
• Molecular Formula: C49H62N2O12
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.43
• IUPAC Name: ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCOCCO)C(=O)OCC)C32
• InChI: InChI=1S/C49H62N2O12/c1-4-25-60-49-45(51(48(56)59-5-2)21-26-58-27-24-54)31-42(50-61-33-34-13-7-6-8-14-34)40-29-35(15-9-11-22-52)39(16-10-12-23-53)46(47(40)49)41-30-38(18-20-44(41)63-49)62-37-17-19-43(57-3)36(28-37)32-55/h4,6-8,13-14,17-20,28-30,32,35,39,45-47,52-54H,1,5,9-12,15-16,21-27,31,33H2,2-3H3
• InChIKey: JJPYMIDQMLTRPI-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 175.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 5185457) is ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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(Oc4ccc(OC)c(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCOCCO)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 JJPYMIDQMLTRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2O12/c1-4-25-60-49-45(51(48(56)59-5-2)21-26-58-27-24-54)31-42(50-61-33-34-13-7-6-8-14-34)40-29-35(15-9-11-22-52)39(16-10-12-23-53)46(47(40)49)41-30-38(18-20-44(41)63-49)62-37-17-19-43(57-3)36(28-37)32-55/h4,6-8,13-14,17-20,28-30,32,35,39,45-47,52-54H,1,5,9-12,15-16,21-27,31,33H2,2-3H3.

What are the key properties of ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 871.04 g/mol, XLogP of 7.60, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 5185457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).