(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C130H170N6O22S6 — CID 159900438

About (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 159900438) has the molecular formula C130H170N6O22S6 and a molecular weight of 2361.21 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

• Compound Name: (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
• PubChem CID: 159900438
• Molecular Formula: C130H170N6O22S6
• Molecular Weight: 2361.21 g/mol
• Exact Mass: 2359.07
• IUPAC Name: (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(O)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/3C22H29NO4S.C22H29NO3S.C21H27NO4S.C21H27NO3S/c1-4-6-12-22(5-2)15-28(25,26)20-14-18(24)19(27-3)13-17(20)21(23-22)16-10-8-7-9-11-16;2*1-4-6-12-22(5-2)15-28(25,26)20-14-19(27-3)18(24)13-17(20)21(23-22)16-10-8-7-9-11-16;1-4-6-14-22(5-2)16-27(24,25)20-15-18(26-3)12-13-19(20)21(23-22)17-10-8-7-9-11-17;1-3-5-11-21(4-2)14-27(25,26)19-13-18(24)17(23)12-16(19)20(22-21)15-9-7-6-8-10-15;1-3-5-13-21(4-2)15-26(24,25)19-14-17(23)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h3*7-11,13-14,21,23-24H,4-6,12,15H2,1-3H3;7-13,15,21,23H,4-6,14,16H2,1-3H3;6-10,12-13,20,22-24H,3-5,11,14H2,1-2H3;6-12,14,20,22-23H,3-5,13,15H2,1-2H3/t4*21-,22-;2*20-,21-/m111111/s1
• InChIKey: NVWRILZCUUPGDT-WGHBUBLKSA-N
• XLogP: 25.22
• TPSA: 435.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2361.21
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?

The IUPAC name of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 159900438) is (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?

The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(O)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)c(OC)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(O)cc2[C@@H](c2ccccc2)N1.CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)N1.

What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?

The InChIKey is NVWRILZCUUPGDT-WGHBUBLKSA-N. The full InChI is InChI=1S/3C22H29NO4S.C22H29NO3S.C21H27NO4S.C21H27NO3S/c1-4-6-12-22(5-2)15-28(25,26)20-14-18(24)19(27-3)13-17(20)21(23-22)16-10-8-7-9-11-16;2*1-4-6-12-22(5-2)15-28(25,26)20-14-19(27-3)18(24)13-17(20)21(23-22)16-10-8-7-9-11-16;1-4-6-14-22(5-2)16-27(24,25)20-15-18(26-3)12-13-19(20)21(23-22)17-10-8-7-9-11-17;1-3-5-11-21(4-2)14-27(25,26)19-13-18(24)17(23)12-16(19)20(22-21)15-9-7-6-8-10-15;1-3-5-13-21(4-2)15-26(24,25)19-14-17(23)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h3*7-11,13-14,21,23-24H,4-6,12,15H2,1-3H3;7-13,15,21,23H,4-6,14,16H2,1-3H3;6-10,12-13,20,22-24H,3-5,11,14H2,1-2H3;6-12,14,20,22-23H,3-5,13,15H2,1-2H3/t4*21-,22-;2*20-,21-/m111111/s1.

What are the key properties of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?

(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 2361.21 g/mol, XLogP of 25.22, 34 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 159900438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).