N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide

C44H54N2O8 — CID 5151084

About N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide

N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide (PubChem CID 5151084) has the molecular formula C44H54N2O8 and a molecular weight of 738.92 g/mol. Its IUPAC name is N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide
• PubChem CID: 5151084
• Molecular Formula: C44H54N2O8
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.39
• IUPAC Name: N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C44H54N2O8/c1-4-23-52-44-40(46(2)41(50)25-31-15-12-17-34(24-31)51-3)28-38(45-53-29-30-13-6-5-7-14-30)36-26-32(16-8-10-21-47)35(18-9-11-22-48)42(43(36)44)37-27-33(49)19-20-39(37)54-44/h4-7,12-15,17,19-20,24,26-27,32,35,40,42-43,47-49H,1,8-11,16,18,21-23,25,28-29H2,2-3H3
• InChIKey: HNMXTIZPLSZZQR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
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-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide?

The IUPAC name of N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide (CID 5151084) is N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide.

What is the SMILES notation for N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide?

The canonical SMILES for N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32.

What is the InChIKey of N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide?

The InChIKey is HNMXTIZPLSZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O8/c1-4-23-52-44-40(46(2)41(50)25-31-15-12-17-34(24-31)51-3)28-38(45-53-29-30-13-6-5-7-14-30)36-26-32(16-8-10-21-47)35(18-9-11-22-48)42(43(36)44)37-27-33(49)19-20-39(37)54-44/h4-7,12-15,17,19-20,24,26-27,32,35,40,42-43,47-49H,1,8-11,16,18,21-23,25,28-29H2,2-3H3.

What are the key properties of N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide?

N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide has a molecular weight of 738.92 g/mol, XLogP of 6.94, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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-methylacetamide is sourced from PubChem (CID 5151084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).