4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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

C43H60N2O6S — CID 6627825

About 4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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 6627825) has the molecular formula C43H60N2O6S and a molecular weight of 733.03 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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: 6627825
• Molecular Formula: C43H60N2O6S
• Molecular Weight: 733.03 g/mol
• Exact Mass: 732.42
• IUPAC Name: 4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SC1CCCC1)[C@H]32
• InChI: InChI=1S/C43H60N2O6S/c1-6-24-49-43-39(52-33-17-7-8-18-33)27-37(45-51-42(3,4)5)35-25-30(15-9-11-22-46)34(19-10-12-23-47)40(41(35)43)36-26-32(20-21-38(36)50-43)48-28-31-16-13-14-29(2)44-31/h6,13-14,16,20-21,25-26,30,33-34,39-41,46-47H,1,7-12,15,17-19,22-24,27-28H2,2-5H3/t30-,34+,39-,40+,41+,43+/m0/s1
• InChIKey: RDGKQAQMYZLDIA-GQTSTPRHSA-N
• XLogP: 9.08
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.03
LogP ≤ 5	9.08
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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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 6627825) is 4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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(OCc4cccc(C)n4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1SC1CCCC1)[C@H]32.

What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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 RDGKQAQMYZLDIA-GQTSTPRHSA-N. The full InChI is InChI=1S/C43H60N2O6S/c1-6-24-49-43-39(52-33-17-7-8-18-33)27-37(45-51-42(3,4)5)35-25-30(15-9-11-22-46)34(19-10-12-23-47)40(41(35)43)36-26-32(20-21-38(36)50-43)48-28-31-16-13-14-29(2)44-31/h6,13-14,16,20-21,25-26,30,33-34,39-41,46-47H,1,7-12,15,17-19,22-24,27-28H2,2-5H3/t30-,34+,39-,40+,41+,43+/m0/s1.

What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-10-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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 733.03 g/mol, XLogP of 9.08, 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-cyclopentylsulfanyl-16-(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-[(6-methyl-2-pyridinyl)methoxy]-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 6627825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).