N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide

C54H66N2O8 — CID 6629739

About N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide

N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide (PubChem CID 6629739) has the molecular formula C54H66N2O8 and a molecular weight of 871.13 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide
• PubChem CID: 6629739
• Molecular Formula: C54H66N2O8
• Molecular Weight: 871.13 g/mol
• Exact Mass: 870.48
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(CCC)C(=O)Cc1cccc(OC)c1)[C@H]32
• InChI: InChI=1S/C54H66N2O8/c1-6-26-56(51(59)32-40-18-15-20-42(31-40)60-5)50-35-48(55-62-36-39-16-9-8-10-17-39)46-33-41(19-11-13-27-57)45(21-12-14-28-58)52-47-34-44(63-43-23-22-37(3)38(4)30-43)24-25-49(47)64-54(50,53(46)52)61-29-7-2/h7-10,15-18,20,22-25,30-31,33-34,41,45,50,52-53,57-58H,2,6,11-14,19,21,26-29,32,35-36H2,1,3-5H3/t41-,45+,50-,52+,53+,54+/m0/s1
• InChIKey: XPDBBBWJDBYEFL-FXDFJHBBSA-N
• XLogP: 10.42
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.13
LogP ≤ 5	10.42
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)-4-(3,4-dimethylphenoxy)-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-propylacetamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide (CID 6629739) is N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)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)-4-(3,4-dimethylphenoxy)-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-propylacetamide?

The InChIKey is XPDBBBWJDBYEFL-FXDFJHBBSA-N. The full InChI is InChI=1S/C54H66N2O8/c1-6-26-56(51(59)32-40-18-15-20-42(31-40)60-5)50-35-48(55-62-36-39-16-9-8-10-17-39)46-33-41(19-11-13-27-57)45(21-12-14-28-58)52-47-34-44(63-43-23-22-37(3)38(4)30-43)24-25-49(47)64-54(50,53(46)52)61-29-7-2/h7-10,15-18,20,22-25,30-31,33-34,41,45,50,52-53,57-58H,2,6,11-14,19,21,26-29,32,35-36H2,1,3-5H3/t41-,45+,50-,52+,53+,54+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide?

N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-propylacetamide has a molecular weight of 871.13 g/mol, XLogP of 10.42, 22 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)-4-(3,4-dimethylphenoxy)-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-propylacetamide is sourced from PubChem (CID 6629739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).