4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C43H54N4O8S — CID 6627856

About 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6627856) has the molecular formula C43H54N4O8S and a molecular weight of 786.99 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6627856
• Molecular Formula: C43H54N4O8S
• Molecular Weight: 786.99 g/mol
• Exact Mass: 786.37
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SCCc1cnccn1)[C@H]32
• InChI: InChI=1S/C43H54N4O8S/c1-5-22-52-43-39(56-23-17-30-28-44-18-19-45-30)27-37(46-55-42(2,3)4)35-24-29(11-6-8-20-48)34(14-7-9-21-49)40(41(35)43)36-26-33(15-16-38(36)54-43)53-32-13-10-12-31(25-32)47(50)51/h5,10,12-13,15-16,18-19,24-26,28-29,34,39-41,48-49H,1,6-9,11,14,17,20-23,27H2,2-4H3/t29-,34+,39-,40+,41+,43+/m0/s1
• InChIKey: FEBBZDSLTOHRKW-VJJHJUAVSA-N
• XLogP: 8.59
• TPSA: 158.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.99
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', '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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6627856) is 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SCCc1cnccn1)[C@H]32.

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

The InChIKey is FEBBZDSLTOHRKW-VJJHJUAVSA-N. The full InChI is InChI=1S/C43H54N4O8S/c1-5-22-52-43-39(56-23-17-30-28-44-18-19-45-30)27-37(46-55-42(2,3)4)35-24-29(11-6-8-20-48)34(14-7-9-21-49)40(41(35)43)36-26-33(15-16-38(36)54-43)53-32-13-10-12-31(25-32)47(50)51/h5,10,12-13,15-16,18-19,24-26,28-29,34,39-41,48-49H,1,6-9,11,14,17,20-23,27H2,2-4H3/t29-,34+,39-,40+,41+,43+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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 786.99 g/mol, XLogP of 8.59, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-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 6627856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).