4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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

C41H56N2O6S — CID 6626247

About 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6626247) has the molecular formula C41H56N2O6S and a molecular weight of 704.97 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 6626247
• Molecular Formula: C41H56N2O6S
• Molecular Weight: 704.97 g/mol
• Exact Mass: 704.39
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1Sc1ccccc1)[C@H]32
• InChI: InChI=1S/C41H56N2O6S/c1-5-24-47-41-37(50-31-14-7-6-8-15-31)28-35(42-49-40(2,3)4)33-26-29(13-9-11-22-44)32(16-10-12-23-45)38(39(33)41)34-27-30(17-18-36(34)48-41)46-25-21-43-19-20-43/h5-8,14-15,17-18,26-27,29,32,37-39,44-45H,1,9-13,16,19-25,28H2,2-4H3/t29-,32+,37-,38+,39+,41+/m0/s1
• InChIKey: DPQCICHCIHTZCS-SYOJOOHASA-N
• XLogP: 7.61
• TPSA: 92.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.97
LogP ≤ 5	7.61
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6626247) is 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1Sc1ccccc1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 DPQCICHCIHTZCS-SYOJOOHASA-N. The full InChI is InChI=1S/C41H56N2O6S/c1-5-24-47-41-37(50-31-14-7-6-8-15-31)28-35(42-49-40(2,3)4)33-26-29(13-9-11-22-44)32(16-10-12-23-45)38(39(33)41)34-27-30(17-18-36(34)48-41)46-25-21-43-19-20-43/h5-8,14-15,17-18,26-27,29,32,37-39,44-45H,1,9-13,16,19-25,28H2,2-4H3/t29-,32+,37-,38+,39+,41+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 704.97 g/mol, XLogP of 7.61, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6626247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).