5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde

C42H51N3O8S — CID 6628334

About 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde

5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde (PubChem CID 6628334) has the molecular formula C42H51N3O8S and a molecular weight of 757.95 g/mol. Its IUPAC name is 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde
• PubChem CID: 6628334
• Molecular Formula: C42H51N3O8S
• Molecular Weight: 757.95 g/mol
• Exact Mass: 757.34
• IUPAC Name: 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCc1cnccn1)[C@H]32
• InChI: InChI=1S/C42H51N3O8S/c1-4-20-51-42-39(54-21-15-30-26-43-16-17-44-30)25-36(45-50-3)34-23-28(9-5-7-18-46)33(10-6-8-19-47)40(41(34)42)35-24-32(12-14-38(35)53-42)52-31-11-13-37(49-2)29(22-31)27-48/h4,11-14,16-17,22-24,26-28,33,39-41,46-47H,1,5-10,15,18-21,25H2,2-3H3/t28-,33+,39-,40+,41+,42+/m0/s1
• InChIKey: XVQOKKNQBHTUMO-PQHWUAFWSA-N
• XLogP: 7.33
• TPSA: 141.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.95
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde?

The IUPAC name of 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde (CID 6628334) is 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde.

What is the SMILES notation for 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde?

The canonical SMILES for 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde is C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCc1cnccn1)[C@H]32.

What is the InChIKey of 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde?

The InChIKey is XVQOKKNQBHTUMO-PQHWUAFWSA-N. The full InChI is InChI=1S/C42H51N3O8S/c1-4-20-51-42-39(54-21-15-30-26-43-16-17-44-30)25-36(45-50-3)34-23-28(9-5-7-18-46)33(10-6-8-19-47)40(41(34)42)35-24-32(12-14-38(35)53-42)52-31-11-13-37(49-2)29(22-31)27-48/h4,11-14,16-17,22-24,26-28,33,39-41,46-47H,1,5-10,15,18-21,25H2,2-3H3/t28-,33+,39-,40+,41+,42+/m0/s1.

What are the key properties of 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde?

5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde has a molecular weight of 757.95 g/mol, XLogP of 7.33, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-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-4-yl]oxy]-2-methoxybenzaldehyde is sourced from PubChem (CID 6628334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).