4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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

C43H53NO6S — CID 6627755

About 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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 6627755) has the molecular formula C43H53NO6S and a molecular weight of 711.97 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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: 6627755
• Molecular Formula: C43H53NO6S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.36
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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(=NOCC)C[C@@H]1Sc1ccccc1)[C@H]32
• InChI: InChI=1S/C43H53NO6S/c1-5-24-47-43-40(51-34-15-8-7-9-16-34)28-38(44-48-6-2)36-26-31(14-10-12-22-45)35(17-11-13-23-46)41(42(36)43)37-27-33(20-21-39(37)50-43)49-32-19-18-29(3)30(4)25-32/h5,7-9,15-16,18-21,25-27,31,35,40-42,45-46H,1,6,10-14,17,22-24,28H2,2-4H3/t31-,35+,40-,41+,42+,43+/m0/s1
• InChIKey: FZFRUWXPZNLXAO-WXMHTWTQSA-N
• XLogP: 9.54
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	9.54
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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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 6627755) is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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(=NOCC)C[C@@H]1Sc1ccccc1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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 FZFRUWXPZNLXAO-WXMHTWTQSA-N. The full InChI is InChI=1S/C43H53NO6S/c1-5-24-47-43-40(51-34-15-8-7-9-16-34)28-38(44-48-6-2)36-26-31(14-10-12-22-45)35(17-11-13-23-46)41(42(36)43)37-27-33(20-21-39(37)50-43)49-32-19-18-29(3)30(4)25-32/h5,7-9,15-16,18-21,25-27,31,35,40-42,45-46H,1,6,10-14,17,22-24,28H2,2-4H3/t31-,35+,40-,41+,42+,43+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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 711.97 g/mol, XLogP of 9.54, 17 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)-12-ethoxyimino-16-(4-hydroxybutyl)-10-phenylsulfanyl-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 6627755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).