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

C40H55NO6S2 — CID 6627799

About 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6627799) has the molecular formula C40H55NO6S2 and a molecular weight of 710.02 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 6627799
• Molecular Formula: C40H55NO6S2
• Molecular Weight: 710.02 g/mol
• Exact Mass: 709.35
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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(Oc4ccc(SC)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SCC)[C@H]32
• InChI: InChI=1S/C40H55NO6S2/c1-7-23-44-40-36(49-8-2)26-34(41-47-39(3,4)5)32-24-27(13-9-11-21-42)31(14-10-12-22-43)37(38(32)40)33-25-29(17-20-35(33)46-40)45-28-15-18-30(48-6)19-16-28/h7,15-20,24-25,27,31,36-38,42-43H,1,8-14,21-23,26H2,2-6H3/t27-,31+,36-,37+,38+,40+/m0/s1
• InChIKey: ZKGHDXYMUNAMQP-VOPWGHOCSA-N
• XLogP: 9.39
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.02
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6627799) is 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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(Oc4ccc(SC)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SCC)[C@H]32.

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

The InChIKey is ZKGHDXYMUNAMQP-VOPWGHOCSA-N. The full InChI is InChI=1S/C40H55NO6S2/c1-7-23-44-40-36(49-8-2)26-34(41-47-39(3,4)5)32-24-27(13-9-11-21-42)31(14-10-12-22-43)37(38(32)40)33-25-29(17-20-35(33)46-40)45-28-15-18-30(48-6)19-16-28/h7,15-20,24-25,27,31,36-38,42-43H,1,8-14,21-23,26H2,2-6H3/t27-,31+,36-,37+,38+,40+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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 710.02 g/mol, XLogP of 9.39, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-9-prop-2-enoxy-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 6627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).