3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine

C29H46NO6PS — CID 123152600

About 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine

3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine (PubChem CID 123152600) has the molecular formula C29H46NO6PS and a molecular weight of 567.73 g/mol. Its IUPAC name is 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine.

Molecular Properties

• Compound Name: 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine
• PubChem CID: 123152600
• Molecular Formula: C29H46NO6PS
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.28
• IUPAC Name: 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine
• SMILES: CCCCC1(CC)CS(O)(O)c2cc(CCCP(=O)(OCC)OCC)c(OC)cc2C(c2ccccc2)N1
• InChI: InChI=1S/C29H46NO6PS/c1-6-10-18-29(7-2)22-38(32,33)27-20-24(17-14-19-37(31,35-8-3)36-9-4)26(34-5)21-25(27)28(30-29)23-15-12-11-13-16-23/h11-13,15-16,20-21,28,30,32-33H,6-10,14,17-19,22H2,1-5H3
• InChIKey: BWNCDBQVXHLVSQ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine?

The IUPAC name of 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine (CID 123152600) is 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine.

What is the SMILES notation for 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine?

The canonical SMILES for 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine is CCCCC1(CC)CS(O)(O)c2cc(CCCP(=O)(OCC)OCC)c(OC)cc2C(c2ccccc2)N1.

What is the InChIKey of 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine?

The InChIKey is BWNCDBQVXHLVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO6PS/c1-6-10-18-29(7-2)22-38(32,33)27-20-24(17-14-19-37(31,35-8-3)36-9-4)26(34-5)21-25(27)28(30-29)23-15-12-11-13-16-23/h11-13,15-16,20-21,28,30,32-33H,6-10,14,17-19,22H2,1-5H3.

What are the key properties of 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine?

3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine has a molecular weight of 567.73 g/mol, XLogP of 8.03, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-8-(3-diethoxyphosphorylpropyl)-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepine is sourced from PubChem (CID 123152600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).