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

C42H51N3O8S — CID 6627724

About 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6627724) has the molecular formula C42H51N3O8S and a molecular weight of 757.95 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6627724
• Molecular Formula: C42H51N3O8S
• Molecular Weight: 757.95 g/mol
• Exact Mass: 757.34
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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(=NOCC)C[C@@H]1SCCc1ccncc1)[C@H]32
• InChI: InChI=1S/C42H51N3O8S/c1-3-23-50-42-39(54-24-18-29-16-19-43-20-17-29)28-37(44-51-4-2)35-25-30(10-5-7-21-46)34(13-6-8-22-47)40(41(35)42)36-27-33(14-15-38(36)53-42)52-32-12-9-11-31(26-32)45(48)49/h3,9,11-12,14-17,19-20,25-27,30,34,39-41,46-47H,1,4-8,10,13,18,21-24,28H2,2H3/t30-,34+,39-,40+,41+,42+/m0/s1
• InChIKey: JQSGFJCJTZIPNE-CCEBWJNQSA-N
• XLogP: 8.41
• TPSA: 145.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.95
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6627724) is 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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(=NOCC)C[C@@H]1SCCc1ccncc1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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 JQSGFJCJTZIPNE-CCEBWJNQSA-N. The full InChI is InChI=1S/C42H51N3O8S/c1-3-23-50-42-39(54-24-18-29-16-19-43-20-17-29)28-37(44-51-4-2)35-25-30(10-5-7-21-46)34(13-6-8-22-47)40(41(35)42)36-27-33(14-15-38(36)53-42)52-32-12-9-11-31(26-32)45(48)49/h3,9,11-12,14-17,19-20,25-27,30,34,39-41,46-47H,1,4-8,10,13,18,21-24,28H2,2H3/t30-,34+,39-,40+,41+,42+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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 757.95 g/mol, XLogP of 8.41, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-16-(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-10-(2-pyridin-4-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 6627724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).