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

C38H49NO8S — CID 6628274

About 5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde (PubChem CID 6628274) has the molecular formula C38H49NO8S and a molecular weight of 679.88 g/mol. Its IUPAC name is 5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde
• PubChem CID: 6628274
• Molecular Formula: C38H49NO8S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.32
• IUPAC Name: 5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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]1SCC)[C@H]32
• InChI: InChI=1S/C38H49NO8S/c1-5-19-45-38-35(48-6-2)23-32(39-44-4)30-21-25(11-7-9-17-40)29(12-8-10-18-41)36(37(30)38)31-22-28(14-16-34(31)47-38)46-27-13-15-33(43-3)26(20-27)24-42/h5,13-16,20-22,24-25,29,35-37,40-41H,1,6-12,17-19,23H2,2-4H3/t25-,29+,35-,36+,37+,38+/m0/s1
• InChIKey: OQUOKNLKMJNXKB-CGIWCXJCSA-N
• XLogP: 7.32
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl]oxy]-2-methoxybenzaldehyde (CID 6628274) is 5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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]1SCC)[C@H]32.

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

The InChIKey is OQUOKNLKMJNXKB-CGIWCXJCSA-N. The full InChI is InChI=1S/C38H49NO8S/c1-5-19-45-38-35(48-6-2)23-32(39-44-4)30-21-25(11-7-9-17-40)29(12-8-10-18-41)36(37(30)38)31-22-28(14-16-34(31)47-38)46-27-13-15-33(43-3)26(20-27)24-42/h5,13-16,20-22,24-25,29,35-37,40-41H,1,6-12,17-19,23H2,2-4H3/t25-,29+,35-,36+,37+,38+/m0/s1.

What are the key properties of 5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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 679.88 g/mol, XLogP of 7.32, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-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 6628274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).