[(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol

C39H55N3O13S2 — CID 175202603

About [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol

[(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol (PubChem CID 175202603) has the molecular formula C39H55N3O13S2 and a molecular weight of 838.01 g/mol. Its IUPAC name is [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol.

Molecular Properties

• Compound Name: [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol
• PubChem CID: 175202603
• Molecular Formula: C39H55N3O13S2
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.32
• IUPAC Name: [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.CCO
• InChI: InChI=1S/C37H49N3O12S2.C2H6O/c1-5-7-18-37(6-2)22-53(45,46)28-17-16-26(40(3)4)20-27(28)29(33(37)43)24-14-11-15-25(19-24)38-36(44)39-34-30(41)32(50-21-23-12-9-8-10-13-23)31(42)35(51-34)52-54(47,48)49;1-2-3/h8-17,19-20,29-35,41-43H,5-7,18,21-22H2,1-4H3,(H2,38,39,44)(H,47,48,49);3H,2H2,1H3/t29-,30-,31-,32+,33-,34-,35-,37-;/m1./s1
• InChIKey: JLAROTFTYZRUCQ-FICAPPISSA-N
• XLogP: 3.55
• TPSA: 241.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol?

The IUPAC name of [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol (CID 175202603) is [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol.

What is the SMILES notation for [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol?

The canonical SMILES for [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.CCO.

What is the InChIKey of [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol?

The InChIKey is JLAROTFTYZRUCQ-FICAPPISSA-N. The full InChI is InChI=1S/C37H49N3O12S2.C2H6O/c1-5-7-18-37(6-2)22-53(45,46)28-17-16-26(40(3)4)20-27(28)29(33(37)43)24-14-11-15-25(19-24)38-36(44)39-34-30(41)32(50-21-23-12-9-8-10-13-23)31(42)35(51-34)52-54(47,48)49;1-2-3/h8-17,19-20,29-35,41-43H,5-7,18,21-22H2,1-4H3,(H2,38,39,44)(H,47,48,49);3H,2H2,1H3/t29-,30-,31-,32+,33-,34-,35-,37-;/m1./s1.

What are the key properties of [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol?

[(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol has a molecular weight of 838.01 g/mol, XLogP of 3.55, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,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]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol is sourced from PubChem (CID 175202603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).