4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C46H53NO6S — CID 6628360

About 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6628360) has the molecular formula C46H53NO6S and a molecular weight of 748.00 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6628360
• Molecular Formula: C46H53NO6S
• Molecular Weight: 748.00 g/mol
• Exact Mass: 747.36
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1Sc1ccc4ccccc4c1)[C@H]32
• InChI: InChI=1S/C46H53NO6S/c1-5-24-51-46-43(54-37-20-17-32-12-6-7-13-33(32)26-37)29-41(47-50-4)39-27-34(14-8-10-22-48)38(15-9-11-23-49)44(45(39)46)40-28-36(19-21-42(40)53-46)52-35-18-16-30(2)31(3)25-35/h5-7,12-13,16-21,25-28,34,38,43-45,48-49H,1,8-11,14-15,22-24,29H2,2-4H3/t34-,38+,43-,44+,45+,46+/m0/s1
• InChIKey: LWGJUFYFOGZZAO-KLCYXENVSA-N
• XLogP: 10.30
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.00
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6628360) is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

What is the SMILES notation for 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The canonical SMILES for 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1Sc1ccc4ccccc4c1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The InChIKey is LWGJUFYFOGZZAO-KLCYXENVSA-N. The full InChI is InChI=1S/C46H53NO6S/c1-5-24-51-46-43(54-37-20-17-32-12-6-7-13-33(32)26-37)29-41(47-50-4)39-27-34(14-8-10-22-48)38(15-9-11-23-49)44(45(39)46)40-28-36(19-21-42(40)53-46)52-35-18-16-30(2)31(3)25-35/h5-7,12-13,16-21,25-28,34,38,43-45,48-49H,1,8-11,14-15,22-24,29H2,2-4H3/t34-,38+,43-,44+,45+,46+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol has a molecular weight of 748.00 g/mol, XLogP of 10.30, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-methoxyimino-10-naphthalen-2-ylsulfanyl-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is sourced from PubChem (CID 6628360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).