ethyl 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-propylcarbamate

C37H55N3O9 — CID 4603340

About ethyl 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-propylcarbamate

ethyl 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-propylcarbamate (PubChem CID 4603340) has the molecular formula C37H55N3O9 and a molecular weight of 685.86 g/mol. Its IUPAC name is ethyl 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-propylcarbamate.

Molecular Properties

• Compound Name: ethyl 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-propylcarbamate
• PubChem CID: 4603340
• Molecular Formula: C37H55N3O9
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.39
• IUPAC Name: ethyl 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-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)OCC)C32
• InChI: InChI=1S/C37H55N3O9/c1-6-18-40(36(44)46-9-4)32-24-30(39-45-5)28-22-25(14-10-12-19-41)27(15-11-13-20-42)33-29-23-26(48-35(43)38-8-3)16-17-31(29)49-37(32,34(28)33)47-21-7-2/h7,16-17,22-23,25,27,32-34,41-42H,2,6,8-15,18-21,24H2,1,3-5H3,(H,38,43)
• InChIKey: XWIKWJZYUPBARV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[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-propylcarbamate?

The IUPAC name of ethyl 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-propylcarbamate (CID 4603340) is ethyl 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-propylcarbamate.

What is the SMILES notation for ethyl 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-propylcarbamate?

The canonical SMILES for ethyl 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-propylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)OCC)C32.

What is the InChIKey of ethyl 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-propylcarbamate?

The InChIKey is XWIKWJZYUPBARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O9/c1-6-18-40(36(44)46-9-4)32-24-30(39-45-5)28-22-25(14-10-12-19-41)27(15-11-13-20-42)33-29-23-26(48-35(43)38-8-3)16-17-31(29)49-37(32,34(28)33)47-21-7-2/h7,16-17,22-23,25,27,32-34,41-42H,2,6,8-15,18-21,24H2,1,3-5H3,(H,38,43).

What are the key properties of ethyl 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-propylcarbamate?

ethyl 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-propylcarbamate has a molecular weight of 685.86 g/mol, XLogP of 5.93, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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-propylcarbamate is sourced from PubChem (CID 4603340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).