[(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate

C34H54N2O9S3 — CID 134215503

About [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate

[(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 134215503) has the molecular formula C34H54N2O9S3 and a molecular weight of 731.01 g/mol. Its IUPAC name is [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 134215503
• Molecular Formula: C34H54N2O9S3
• Molecular Weight: 731.01 g/mol
• Exact Mass: 730.30
• IUPAC Name: [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC/C=N/S(=O)(=O)c2cc3c(s2)S(=O)(=O)[C@@H](C)C[C@@H]3NCC)[C@@H](O)C[C@H]1O)OC
• InChI: InChI=1S/C34H54N2O9S3/c1-5-7-10-14-25(44-4)17-18-27-26(30(37)23-31(27)38)15-11-8-9-12-16-32(39)45-20-13-19-36-48(42,43)33-22-28-29(35-6-2)21-24(3)47(40,41)34(28)46-33/h8,11,17-19,22,24-27,29-31,35,37-38H,5-7,9-10,12-16,20-21,23H2,1-4H3/b11-8-,18-17+,36-19+/t24-,25-,26+,27+,29-,30-,31+/m0/s1
• InChIKey: YVCJMZQFJXTIOW-IYMMFSMWSA-N
• XLogP: 5.28
• TPSA: 168.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.01
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 134215503) is [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC/C=N/S(=O)(=O)c2cc3c(s2)S(=O)(=O)[C@@H](C)C[C@@H]3NCC)[C@@H](O)C[C@H]1O)OC.

What is the InChIKey of [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is YVCJMZQFJXTIOW-IYMMFSMWSA-N. The full InChI is InChI=1S/C34H54N2O9S3/c1-5-7-10-14-25(44-4)17-18-27-26(30(37)23-31(27)38)15-11-8-9-12-16-32(39)45-20-13-19-36-48(42,43)33-22-28-29(35-6-2)21-24(3)47(40,41)34(28)46-33/h8,11,17-19,22,24-27,29-31,35,37-38H,5-7,9-10,12-16,20-21,23H2,1-4H3/b11-8-,18-17+,36-19+/t24-,25-,26+,27+,29-,30-,31+/m0/s1.

What are the key properties of [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate?

[(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 731.01 g/mol, XLogP of 5.28, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-methoxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 134215503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).