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

C35H45N3O12S2 — CID 89003759

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

[(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 89003759) has the molecular formula C35H45N3O12S2 and a molecular weight of 763.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 89003759
• Molecular Formula: C35H45N3O12S2
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.24
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC[C@@]1(C)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
• InChI: InChI=1S/C35H45N3O12S2/c1-5-35(2)20-51(43,44)27-15-14-24(38(3)4)17-25(27)28(32(35)41)22-12-9-13-23(16-22)36-34(42)37-33-30(40)31(48-18-21-10-7-6-8-11-21)29(39)26(50-33)19-49-52(45,46)47/h6-17,26,28-33,39-41H,5,18-20H2,1-4H3,(H2,36,37,42)(H,45,46,47)/t26-,28-,29-,30-,31+,32-,33-,35+/m1/s1
• InChIKey: MOVILVWBSMKOEA-WOHJGCBCSA-N
• XLogP: 2.42
• TPSA: 221.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (CID 89003759) is [(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.

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

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

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

The InChIKey is MOVILVWBSMKOEA-WOHJGCBCSA-N. The full InChI is InChI=1S/C35H45N3O12S2/c1-5-35(2)20-51(43,44)27-15-14-24(38(3)4)17-25(27)28(32(35)41)22-12-9-13-23(16-22)36-34(42)37-33-30(40)31(48-18-21-10-7-6-8-11-21)29(39)26(50-33)19-49-52(45,46)47/h6-17,26,28-33,39-41H,5,18-20H2,1-4H3,(H2,36,37,42)(H,45,46,47)/t26-,28-,29-,30-,31+,32-,33-,35+/m1/s1.

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

[(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 763.89 g/mol, XLogP of 2.42, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 89003759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).