methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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

C51H56N2O8 — CID 5216618

About methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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

methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5216618) has the molecular formula C51H56N2O8 and a molecular weight of 825.02 g/mol. Its IUPAC name is methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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: methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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: 5216618
• Molecular Formula: C51H56N2O8
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.40
• IUPAC Name: methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)OC)C32
• InChI: InChI=1S/C51H56N2O8/c1-4-28-59-51-47(53(50(56)57-2)33-38-19-13-18-35-15-7-8-20-41(35)38)32-45(52-58-3)43-30-37(17-9-11-26-54)42(21-10-12-27-55)48(49(43)51)44-31-40(24-25-46(44)61-51)60-39-23-22-34-14-5-6-16-36(34)29-39/h4-8,13-16,18-20,22-25,29-31,37,42,47-49,54-55H,1,9-12,17,21,26-28,32-33H2,2-3H3
• InChIKey: OOLGDKAEDVHCBM-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	10.32
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 methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5216618) is methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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=CCOC12Oc3ccc(Oc4ccc5ccccc5c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(Cc1cccc4ccccc14)C(=O)OC)C32.

What is the InChIKey of methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 OOLGDKAEDVHCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N2O8/c1-4-28-59-51-47(53(50(56)57-2)33-38-19-13-18-35-15-7-8-20-41(35)38)32-45(52-58-3)43-30-37(17-9-11-26-54)42(21-10-12-27-55)48(49(43)51)44-31-40(24-25-46(44)61-51)60-39-23-22-34-14-5-6-16-36(34)29-39/h4-8,13-16,18-20,22-25,29-31,37,42,47-49,54-55H,1,9-12,17,21,26-28,32-33H2,2-3H3.

What are the key properties of methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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?

methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 825.02 g/mol, XLogP of 10.32, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-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 5216618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).