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

C49H59NO6S — CID 6627887

About 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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 6627887) has the molecular formula C49H59NO6S and a molecular weight of 790.08 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]-10-naphthalen-2-ylsulfanyl-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-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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: 6627887
• Molecular Formula: C49H59NO6S
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.41
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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(=NOC(C)(C)C)C[C@@H]1Sc1ccc4ccccc4c1)[C@H]32
• InChI: InChI=1S/C49H59NO6S/c1-7-26-53-49-45(57-39-22-19-34-14-8-9-15-35(34)28-39)31-43(50-56-48(4,5)6)41-29-36(16-10-12-24-51)40(17-11-13-25-52)46(47(41)49)42-30-38(21-23-44(42)55-49)54-37-20-18-32(2)33(3)27-37/h7-9,14-15,18-23,27-30,36,40,45-47,51-52H,1,10-13,16-17,24-26,31H2,2-6H3/t36-,40+,45-,46+,47+,49+/m0/s1
• InChIKey: IFDIWXGCQHYBON-OERQRTGVSA-N
• XLogP: 11.47
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-10-naphthalen-2-ylsulfanyl-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-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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 6627887) is 4-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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(=NOC(C)(C)C)C[C@@H]1Sc1ccc4ccccc4c1)[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]-10-naphthalen-2-ylsulfanyl-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 IFDIWXGCQHYBON-OERQRTGVSA-N. The full InChI is InChI=1S/C49H59NO6S/c1-7-26-53-49-45(57-39-22-19-34-14-8-9-15-35(34)28-39)31-43(50-56-48(4,5)6)41-29-36(16-10-12-24-51)40(17-11-13-25-52)46(47(41)49)42-30-38(21-23-44(42)55-49)54-37-20-18-32(2)33(3)27-37/h7-9,14-15,18-23,27-30,36,40,45-47,51-52H,1,10-13,16-17,24-26,31H2,2-6H3/t36-,40+,45-,46+,47+,49+/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]-10-naphthalen-2-ylsulfanyl-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-[(2-methylpropan-2-yl)oxyimino]-10-naphthalen-2-ylsulfanyl-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 790.08 g/mol, XLogP of 11.47, 16 rotatable bonds, 2 hydrogen bond donors, and 8 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]-10-naphthalen-2-ylsulfanyl-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 6627887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).