N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide

C50H60N2O8 — CID 6631449

About N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide

N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide (PubChem CID 6631449) has the molecular formula C50H60N2O8 and a molecular weight of 817.04 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide
• PubChem CID: 6631449
• Molecular Formula: C50H60N2O8
• Molecular Weight: 817.04 g/mol
• Exact Mass: 816.43
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)Cc1cccc(OC)c1)[C@H]32
• InChI: InChI=1S/C50H60N2O8/c1-5-24-52(47(55)29-34-14-13-18-38(28-34)56-3)46-33-44(51-57-4)42-31-37(17-9-11-25-53)41(19-10-12-26-54)48-43-32-40(59-39-21-20-35-15-7-8-16-36(35)30-39)22-23-45(43)60-50(46,49(42)48)58-27-6-2/h6-8,13-16,18,20-23,28,30-32,37,41,46,48-49,53-54H,2,5,9-12,17,19,24-27,29,33H2,1,3-4H3/t37-,41+,46-,48+,49+,50+/m0/s1
• InChIKey: MWHDFOXNSZMWNT-GCYZTLBKSA-N
• XLogP: 9.39
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.04
LogP ≤ 5	9.39
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 N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide (CID 6631449) is N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide is C=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)Cc1cccc(OC)c1)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide?

The InChIKey is MWHDFOXNSZMWNT-GCYZTLBKSA-N. The full InChI is InChI=1S/C50H60N2O8/c1-5-24-52(47(55)29-34-14-13-18-38(28-34)56-3)46-33-44(51-57-4)42-31-37(17-9-11-25-53)41(19-10-12-26-54)48-43-32-40(59-39-21-20-35-15-7-8-16-36(35)30-39)22-23-45(43)60-50(46,49(42)48)58-27-6-2/h6-8,13-16,18,20-23,28,30-32,37,41,46,48-49,53-54H,2,5,9-12,17,19,24-27,29,33H2,1,3-4H3/t37-,41+,46-,48+,49+,50+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide?

N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide has a molecular weight of 817.04 g/mol, XLogP of 9.39, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-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]-2-(3-methoxyphenyl)-N-propylacetamide is sourced from PubChem (CID 6631449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).