[(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate

C36H50N2O9S3 — CID 134460863

About [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate

[(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate (PubChem CID 134460863) has the molecular formula C36H50N2O9S3 and a molecular weight of 751.00 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate
• PubChem CID: 134460863
• Molecular Formula: C36H50N2O9S3
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.27
• IUPAC Name: [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate
• SMILES: CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC/C=C\C[C@@H]3[C@@H](/C=C/[C@H](CCc4ccccc4)OC)[C@H](OC(C)=O)C[C@@H]3O)cc21
• InChI: InChI=1S/C36H50N2O9S3/c1-5-37-31-21-24(2)49(42,43)36-30(31)22-35(48-36)50(44,45)38-34(41)16-12-7-6-11-15-28-29(33(23-32(28)40)47-25(3)39)20-19-27(46-4)18-17-26-13-9-8-10-14-26/h6,8-11,13-14,19-20,22,24,27-29,31-33,37,40H,5,7,12,15-18,21,23H2,1-4H3,(H,38,41)/b11-6-,20-19+/t24-,27+,28-,29-,31-,32+,33-/m1/s1
• InChIKey: MIHHXWPMRMYNMP-KLOWYKPOSA-N
• XLogP: 5.02
• TPSA: 165.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.00
LogP ≤ 5	5.02
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate?

The IUPAC name of [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate (CID 134460863) is [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate.

What is the SMILES notation for [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate?

The canonical SMILES for [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate is CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC/C=C\C[C@@H]3[C@@H](/C=C/[C@H](CCc4ccccc4)OC)[C@H](OC(C)=O)C[C@@H]3O)cc21.

What is the InChIKey of [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate?

The InChIKey is MIHHXWPMRMYNMP-KLOWYKPOSA-N. The full InChI is InChI=1S/C36H50N2O9S3/c1-5-37-31-21-24(2)49(42,43)36-30(31)22-35(48-36)50(44,45)38-34(41)16-12-7-6-11-15-28-29(33(23-32(28)40)47-25(3)39)20-19-27(46-4)18-17-26-13-9-8-10-14-26/h6,8-11,13-14,19-20,22,24,27-29,31-33,37,40H,5,7,12,15-18,21,23H2,1-4H3,(H,38,41)/b11-6-,20-19+/t24-,27+,28-,29-,31-,32+,33-/m1/s1.

What are the key properties of [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate?

[(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate has a molecular weight of 751.00 g/mol, XLogP of 5.02, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S)-3-[(Z)-7-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-7-oxohept-2-enyl]-4-hydroxy-2-[(E,3S)-3-methoxy-5-phenylpent-1-enyl]cyclopentyl] acetate is sourced from PubChem (CID 134460863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).