4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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

C46H57NO7S — CID 6628227

About 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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 6628227) has the molecular formula C46H57NO7S and a molecular weight of 768.03 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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: 6628227
• Molecular Formula: C46H57NO7S
• Molecular Weight: 768.03 g/mol
• Exact Mass: 767.39
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1Sc1ccccc1)[C@H]32
• InChI: InChI=1S/C46H57NO7S/c1-4-25-51-46-42(55-36-15-6-5-7-16-36)30-40(47-54-43-18-10-13-26-50-43)38-28-33(14-8-11-23-48)37(17-9-12-24-49)44(45(38)46)39-29-35(21-22-41(39)53-46)52-34-20-19-31(2)32(3)27-34/h4-7,15-16,19-22,27-29,33,37,42-45,48-49H,1,8-14,17-18,23-26,30H2,2-3H3/t33-,37+,42-,43?,44+,45+,46+/m0/s1
• InChIKey: IVQRTUBIUWJZJV-ZETQXSFQSA-N
• XLogP: 10.05
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.03
LogP ≤ 5	10.05
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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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 6628227) is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1Sc1ccccc1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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 IVQRTUBIUWJZJV-ZETQXSFQSA-N. The full InChI is InChI=1S/C46H57NO7S/c1-4-25-51-46-42(55-36-15-6-5-7-16-36)30-40(47-54-43-18-10-13-26-50-43)38-28-33(14-8-11-23-48)37(17-9-12-24-49)44(45(38)46)39-29-35(21-22-41(39)53-46)52-34-20-19-31(2)32(3)27-34/h4-7,15-16,19-22,27-29,33,37,42-45,48-49H,1,8-14,17-18,23-26,30H2,2-3H3/t33-,37+,42-,43?,44+,45+,46+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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 768.03 g/mol, XLogP of 10.05, 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)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-10-phenylsulfanyl-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 6628227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).