but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate

C55H62N2O8 — CID 3257170

About but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate

but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 3257170) has the molecular formula C55H62N2O8 and a molecular weight of 879.11 g/mol. Its IUPAC name is but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 3257170
• Molecular Formula: C55H62N2O8
• Molecular Weight: 879.11 g/mol
• Exact Mass: 878.45
• IUPAC Name: but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCCOC(=O)N(Cc1cccc2ccccc12)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc6ccccc6c5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C55H62N2O8/c1-4-7-32-61-54(60)57(37-42-22-16-21-39-18-10-11-23-45(39)42)51-36-49(56-63-6-3)47-34-41(20-12-14-29-58)46(24-13-15-30-59)52-48-35-44(64-43-26-25-38-17-8-9-19-40(38)33-43)27-28-50(48)65-55(51,53(47)52)62-31-5-2/h4-5,8-11,16-19,21-23,25-28,33-35,41,46,51-53,58-59H,1-2,6-7,12-15,20,24,29-32,36-37H2,3H3
• InChIKey: LPUDHFJKIFGUJK-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.11
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate (CID 3257170) is but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate is C=CCCOC(=O)N(Cc1cccc2ccccc12)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc6ccccc6c5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is LPUDHFJKIFGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N2O8/c1-4-7-32-61-54(60)57(37-42-22-16-21-39-18-10-11-23-45(39)42)51-36-49(56-63-6-3)47-34-41(20-12-14-29-58)46(24-13-15-30-59)52-48-35-44(64-43-26-25-38-17-8-9-19-40(38)33-43)27-28-50(48)65-55(51,53(47)52)62-31-5-2/h4-5,8-11,16-19,21-23,25-28,33-35,41,46,51-53,58-59H,1-2,6-7,12-15,20,24,29-32,36-37H2,3H3.

What are the key properties of but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate?

but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 879.11 g/mol, XLogP of 11.65, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl 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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 3257170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).