[(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate

C38H51N3O11S2 — CID 167051966

About [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate

[(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 167051966) has the molecular formula C38H51N3O11S2 and a molecular weight of 789.97 g/mol. Its IUPAC name is [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 167051966
• Molecular Formula: C38H51N3O11S2
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.30
• IUPAC Name: [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)C[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
• InChI: InChI=1S/C38H51N3O11S2/c1-5-7-18-38(6-2)24-53(45,46)32-17-16-28(41(3)4)20-30(32)33(35(38)43)26-14-11-15-27(19-26)39-37(44)40-36-34(42)31(50-22-25-12-9-8-10-13-25)21-29(52-36)23-51-54(47,48)49/h8-17,19-20,29,31,33-36,42-43H,5-7,18,21-24H2,1-4H3,(H2,39,40,44)(H,47,48,49)/t29-,31-,33+,34+,35+,36+,38+/m0/s1
• InChIKey: RJRPFWAUEBQCTO-TWHITEFDSA-N
• XLogP: 4.62
• TPSA: 201.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (CID 167051966) is [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)C[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.

What is the InChIKey of [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is RJRPFWAUEBQCTO-TWHITEFDSA-N. The full InChI is InChI=1S/C38H51N3O11S2/c1-5-7-18-38(6-2)24-53(45,46)32-17-16-28(41(3)4)20-30(32)33(35(38)43)26-14-11-15-27(19-26)39-37(44)40-36-34(42)31(50-22-25-12-9-8-10-13-25)21-29(52-36)23-51-54(47,48)49/h8-17,19-20,29,31,33-36,42-43H,5-7,18,21-24H2,1-4H3,(H2,39,40,44)(H,47,48,49)/t29-,31-,33+,34+,35+,36+,38+/m0/s1.

What are the key properties of [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?

[(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 789.97 g/mol, XLogP of 4.62, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 167051966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).