(3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide

C46H60N2O9S2 — CID 153171443

About (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 153171443) has the molecular formula C46H60N2O9S2 and a molecular weight of 849.13 g/mol. Its IUPAC name is (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

• Compound Name: (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
• PubChem CID: 153171443
• Molecular Formula: C46H60N2O9S2
• Molecular Weight: 849.13 g/mol
• Exact Mass: 848.37
• IUPAC Name: (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide
• SMILES: CCCC[C@]1(CCCOc2cc3c(cc2OC)S(=O)(=O)C[C@@](CC)(CCCC)N(O)[C@@H]3c2ccccc2)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1
• InChI: InChI=1S/C46H60N2O9S2/c1-7-10-23-45(31-58(50,51)41-29-38(55-5)37(54-4)27-35(41)43(47-45)33-19-14-12-15-20-33)24-18-26-57-40-28-36-42(30-39(40)56-6)59(52,53)32-46(9-3,25-11-8-2)48(49)44(36)34-21-16-13-17-22-34/h12-17,19-22,27-30,43-44,47,49H,7-11,18,23-26,31-32H2,1-6H3/t43-,44-,45+,46-/m1/s1
• InChIKey: WEHPEIYHZVJGQQ-MMXGCQKBSA-N
• XLogP: 8.87
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.13
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?

The IUPAC name of (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide (CID 153171443) is (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide.

What is the SMILES notation for (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?

The canonical SMILES for (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CCCOc2cc3c(cc2OC)S(=O)(=O)C[C@@](CC)(CCCC)N(O)[C@@H]3c2ccccc2)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1.

What is the InChIKey of (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?

The InChIKey is WEHPEIYHZVJGQQ-MMXGCQKBSA-N. The full InChI is InChI=1S/C46H60N2O9S2/c1-7-10-23-45(31-58(50,51)41-29-38(55-5)37(54-4)27-35(41)43(47-45)33-19-14-12-15-20-33)24-18-26-57-40-28-36-42(30-39(40)56-6)59(52,53)32-46(9-3,25-11-8-2)48(49)44(36)34-21-16-13-17-22-34/h12-17,19-22,27-30,43-44,47,49H,7-11,18,23-26,31-32H2,1-6H3/t43-,44-,45+,46-/m1/s1.

What are the key properties of (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide?

(3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 849.13 g/mol, XLogP of 8.87, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3-butyl-7-[3-[(3S,5R)-3-butyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]propoxy]-3-ethyl-4-hydroxy-8-methoxy-5-phenyl-2,5-dihydro-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 153171443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).