3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde

C46H54N2O9S — CID 6628069

About 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde

3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde (PubChem CID 6628069) has the molecular formula C46H54N2O9S and a molecular weight of 811.01 g/mol. Its IUPAC name is 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde.

Molecular Properties

• Compound Name: 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
• PubChem CID: 6628069
• Molecular Formula: C46H54N2O9S
• Molecular Weight: 811.01 g/mol
• Exact Mass: 810.36
• IUPAC Name: 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1SC1CCCC1)[C@H]32
• InChI: InChI=1S/C46H54N2O9S/c1-2-24-54-46-43(58-37-13-3-4-14-37)28-41(47-55-30-31-16-18-34(19-17-31)48(52)53)39-26-33(11-5-7-22-49)38(15-6-8-23-50)44(45(39)46)40-27-36(20-21-42(40)57-46)56-35-12-9-10-32(25-35)29-51/h2,9-10,12,16-21,25-27,29,33,37-38,43-45,49-50H,1,3-8,11,13-15,22-24,28,30H2/t33-,38+,43-,44+,45+,46+/m0/s1
• InChIKey: VEPDQWCGOXJQKH-FYFWZNNISA-N
• XLogP: 9.71
• TPSA: 149.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.01
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The IUPAC name of 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde (CID 6628069) is 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde.

What is the SMILES notation for 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The canonical SMILES for 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1SC1CCCC1)[C@H]32.

What is the InChIKey of 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

The InChIKey is VEPDQWCGOXJQKH-FYFWZNNISA-N. The full InChI is InChI=1S/C46H54N2O9S/c1-2-24-54-46-43(58-37-13-3-4-14-37)28-41(47-55-30-31-16-18-34(19-17-31)48(52)53)39-26-33(11-5-7-22-49)38(15-6-8-23-50)44(45(39)46)40-27-36(20-21-42(40)57-46)56-35-12-9-10-32(25-35)29-51/h2,9-10,12,16-21,25-27,29,33,37-38,43-45,49-50H,1,3-8,11,13-15,22-24,28,30H2/t33-,38+,43-,44+,45+,46+/m0/s1.

What are the key properties of 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde?

3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde has a molecular weight of 811.01 g/mol, XLogP of 9.71, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]benzaldehyde is sourced from PubChem (CID 6628069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).