but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate

C51H58N2O9 — CID 4253840

About but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate

but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 4253840) has the molecular formula C51H58N2O9 and a molecular weight of 843.03 g/mol. Its IUPAC name is but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 4253840
• Molecular Formula: C51H58N2O9
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.41
• IUPAC Name: but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCCOC(=O)N(Cc1cccc2ccccc12)C1CC(=NOC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5cccc(C=O)c5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C51H58N2O9/c1-4-6-28-59-50(57)53(33-38-19-14-18-36-16-7-8-21-41(36)38)47-32-45(52-58-3)43-30-37(17-9-11-25-54)42(22-10-12-26-55)48-44-31-40(61-39-20-13-15-35(29-39)34-56)23-24-46(44)62-51(47,49(43)48)60-27-5-2/h4-5,7-8,13-16,18-21,23-24,29-31,34,37,42,47-49,54-55H,1-2,6,9-12,17,22,25-28,32-33H2,3H3
• InChIKey: VPOQWWAJINHXGZ-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate (CID 4253840) is but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate is C=CCCOC(=O)N(Cc1cccc2ccccc12)C1CC(=NOC)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5cccc(C=O)c5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is VPOQWWAJINHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N2O9/c1-4-6-28-59-50(57)53(33-38-19-14-18-36-16-7-8-21-41(36)38)47-32-45(52-58-3)43-30-37(17-9-11-25-54)42(22-10-12-26-55)48-44-31-40(61-39-20-13-15-35(29-39)34-56)23-24-46(44)62-51(47,49(43)48)60-27-5-2/h4-5,7-8,13-16,18-21,23-24,29-31,34,37,42,47-49,54-55H,1-2,6,9-12,17,22,25-28,32-33H2,3H3.

What are the key properties of but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate?

but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 843.03 g/mol, XLogP of 9.92, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[4-(3-formylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 4253840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).