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

C42H57N3O10 — CID 3967484

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

2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (PubChem CID 3967484) has the molecular formula C42H57N3O10 and a molecular weight of 763.93 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• PubChem CID: 3967484
• Molecular Formula: C42H57N3O10
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.40
• IUPAC Name: 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C42H57N3O10/c1-5-22-53-42-37(45(3)41(49)52-24-23-51-28-29-14-8-7-9-15-29)27-35(44-50-4)33-25-30(16-10-12-20-46)32(17-11-13-21-47)38(39(33)42)34-26-31(18-19-36(34)55-42)54-40(48)43-6-2/h5,7-9,14-15,18-19,25-26,30,32,37-39,46-47H,1,6,10-13,16-17,20-24,27-28H2,2-4H3,(H,43,48)
• InChIKey: PYQXAGDDDJQXFB-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	6.34
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 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The IUPAC name of 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (CID 3967484) is 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

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

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

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

The InChIKey is PYQXAGDDDJQXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O10/c1-5-22-53-42-37(45(3)41(49)52-24-23-51-28-29-14-8-7-9-15-29)27-35(44-50-4)33-25-30(16-10-12-20-46)32(17-11-13-21-47)38(39(33)42)34-26-31(18-19-36(34)55-42)54-40(48)43-6-2/h5,7-9,14-15,18-19,25-26,30,32,37-39,46-47H,1,6,10-13,16-17,20-24,27-28H2,2-4H3,(H,43,48).

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

2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate has a molecular weight of 763.93 g/mol, XLogP of 6.34, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is sourced from PubChem (CID 3967484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).