4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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

C42H51NO6S — CID 6628272

About 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 6628272) has the molecular formula C42H51NO6S and a molecular weight of 697.94 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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: 6628272
• Molecular Formula: C42H51NO6S
• Molecular Weight: 697.94 g/mol
• Exact Mass: 697.34
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCC)[C@H]32
• InChI: InChI=1S/C42H51NO6S/c1-4-25-47-42-39(50-5-2)28-37(43-46-3)35-26-31(15-9-11-23-44)34(16-10-12-24-45)40(41(35)42)36-27-33(21-22-38(36)49-42)48-32-19-17-30(18-20-32)29-13-7-6-8-14-29/h4,6-8,13-14,17-22,26-27,31,34,39-41,44-45H,1,5,9-12,15-16,23-25,28H2,2-3H3/t31-,34+,39-,40+,41+,42+/m0/s1
• InChIKey: UDSFFDJQVBDDHP-SMNLYXBGSA-N
• XLogP: 9.16
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.94
LogP ≤ 5	9.16
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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 6628272) is 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCC)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 UDSFFDJQVBDDHP-SMNLYXBGSA-N. The full InChI is InChI=1S/C42H51NO6S/c1-4-25-47-42-39(50-5-2)28-37(43-46-3)35-26-31(15-9-11-23-44)34(16-10-12-24-45)40(41(35)42)36-27-33(21-22-38(36)49-42)48-32-19-17-30(18-20-32)29-13-7-6-8-14-29/h4,6-8,13-14,17-22,26-27,31,34,39-41,44-45H,1,5,9-12,15-16,23-25,28H2,2-3H3/t31-,34+,39-,40+,41+,42+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 697.94 g/mol, XLogP of 9.16, 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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-(4-phenylphenoxy)-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 6628272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).