4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol

C45H59N3O6S — CID 6627858

About 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol

4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol (PubChem CID 6627858) has the molecular formula C45H59N3O6S and a molecular weight of 770.05 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol
• PubChem CID: 6627858
• Molecular Formula: C45H59N3O6S
• Molecular Weight: 770.05 g/mol
• Exact Mass: 769.41
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SCCc1cnccn1)[C@H]32
• InChI: InChI=1S/C45H59N3O6S/c1-7-23-51-45-41(55-24-18-33-29-46-19-20-47-33)28-39(48-54-44(4,5)6)37-26-32(12-8-10-21-49)36(13-9-11-22-50)42(43(37)45)38-27-35(16-17-40(38)53-45)52-34-15-14-30(2)31(3)25-34/h7,14-17,19-20,25-27,29,32,36,41-43,49-50H,1,8-13,18,21-24,28H2,2-6H3/t32-,36+,41-,42+,43+,45+/m0/s1
• InChIKey: YDULUORJSCTVMS-GVEYBNHKSA-N
• XLogP: 9.29
• TPSA: 115.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.05
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol?

The IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol (CID 6627858) is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol.

What is the SMILES notation for 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol?

The canonical SMILES for 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol is C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SCCc1cnccn1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol?

The InChIKey is YDULUORJSCTVMS-GVEYBNHKSA-N. The full InChI is InChI=1S/C45H59N3O6S/c1-7-23-51-45-41(55-24-18-33-29-46-19-20-47-33)28-39(48-54-44(4,5)6)37-26-32(12-8-10-21-49)36(13-9-11-22-50)42(43(37)45)38-27-35(16-17-40(38)53-45)52-34-15-14-30(2)31(3)25-34/h7,14-17,19-20,25-27,29,32,36,41-43,49-50H,1,8-13,18,21-24,28H2,2-6H3/t32-,36+,41-,42+,43+,45+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol?

4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol has a molecular weight of 770.05 g/mol, XLogP of 9.29, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-15-yl]butan-1-ol is sourced from PubChem (CID 6627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).