12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane

C56H80N2O7S2 — CID 158336912

About 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane

12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane (PubChem CID 158336912) has the molecular formula C56H80N2O7S2 and a molecular weight of 957.40 g/mol. Its IUPAC name is 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane.

Molecular Properties

• Compound Name: 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane
• PubChem CID: 158336912
• Molecular Formula: C56H80N2O7S2
• Molecular Weight: 957.40 g/mol
• Exact Mass: 956.54
• IUPAC Name: 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane
• SMILES: C.CCCC[C@]1(C)CS(=O)(=O)c2cc(NC(=O)CCCCCCCCCCCNc3ccc4c(c3)[C@@H](c3ccccc3)[C@@H](O)[C@](CC)(CCCC)CS4(=O)=O)ccc2[C@@H](c2ccccc2)[C@H]1O
• InChI: InChI=1S/C55H76N2O7S2.CH4/c1-5-8-34-54(4)39-65(61,62)48-38-44(30-32-45(48)50(52(54)59)41-25-19-17-20-26-41)57-49(58)29-23-15-13-11-10-12-14-16-24-36-56-43-31-33-47-46(37-43)51(42-27-21-18-22-28-42)53(60)55(7-3,35-9-6-2)40-66(47,63)64;/h17-22,25-28,30-33,37-38,50-53,56,59-60H,5-16,23-24,29,34-36,39-40H2,1-4H3,(H,57,58);1H4/t50-,51-,52-,53-,54-,55-;/m1./s1
• InChIKey: GQRQJEGIMIQRFN-OQAICILMSA-N
• XLogP: 12.62
• TPSA: 149.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.40
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane?

The IUPAC name of 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane (CID 158336912) is 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane.

What is the SMILES notation for 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane?

The canonical SMILES for 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane is C.CCCC[C@]1(C)CS(=O)(=O)c2cc(NC(=O)CCCCCCCCCCCNc3ccc4c(c3)[C@@H](c3ccccc3)[C@@H](O)[C@](CC)(CCCC)CS4(=O)=O)ccc2[C@@H](c2ccccc2)[C@H]1O.

What is the InChIKey of 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane?

The InChIKey is GQRQJEGIMIQRFN-OQAICILMSA-N. The full InChI is InChI=1S/C55H76N2O7S2.CH4/c1-5-8-34-54(4)39-65(61,62)48-38-44(30-32-45(48)50(52(54)59)41-25-19-17-20-26-41)57-49(58)29-23-15-13-11-10-12-14-16-24-36-56-43-31-33-47-46(37-43)51(42-27-21-18-22-28-42)53(60)55(7-3,35-9-6-2)40-66(47,63)64;/h17-22,25-28,30-33,37-38,50-53,56,59-60H,5-16,23-24,29,34-36,39-40H2,1-4H3,(H,57,58);1H4/t50-,51-,52-,53-,54-,55-;/m1./s1.

What are the key properties of 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane?

12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane has a molecular weight of 957.40 g/mol, XLogP of 12.62, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]amino]-N-[(3S,4R,5R)-3-butyl-4-hydroxy-3-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]dodecanamide;methane is sourced from PubChem (CID 158336912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).