[(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate

C47H65N3O16S — CID 59036644

About [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate

[(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate (PubChem CID 59036644) has the molecular formula C47H65N3O16S and a molecular weight of 960.11 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
• PubChem CID: 59036644
• Molecular Formula: C47H65N3O16S
• Molecular Weight: 960.11 g/mol
• Exact Mass: 959.41
• IUPAC Name: [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCCN(C(C)=O)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c2)[C@H]1O
• InChI: InChI=1S/C47H65N3O16S/c1-11-13-22-47(12-2)27-67(60,61)39-21-20-36(49(9)10)25-37(39)41(45(47)58)34-17-16-18-35(24-34)48-40(57)19-14-15-23-50(28(3)51)46(59)44(66-33(8)56)43(65-32(7)55)42(64-31(6)54)38(63-30(5)53)26-62-29(4)52/h16-18,20-21,24-25,38,41-45,58H,11-15,19,22-23,26-27H2,1-10H3,(H,48,57)/t38-,41-,42-,43+,44-,45-,47-/m1/s1
• InChIKey: BSLYTVAYSOETEH-WBGVCMBCSA-N
• XLogP: 4.39
• TPSA: 255.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate?

The IUPAC name of [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate (CID 59036644) is [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate?

The canonical SMILES for [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCCN(C(C)=O)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c2)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate?

The InChIKey is BSLYTVAYSOETEH-WBGVCMBCSA-N. The full InChI is InChI=1S/C47H65N3O16S/c1-11-13-22-47(12-2)27-67(60,61)39-21-20-36(49(9)10)25-37(39)41(45(47)58)34-17-16-18-35(24-34)48-40(57)19-14-15-23-50(28(3)51)46(59)44(66-33(8)56)43(65-32(7)55)42(64-31(6)54)38(63-30(5)53)26-62-29(4)52/h16-18,20-21,24-25,38,41-45,58H,11-15,19,22-23,26-27H2,1-10H3,(H,48,57)/t38-,41-,42-,43+,44-,45-,47-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate?

[(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate has a molecular weight of 960.11 g/mol, XLogP of 4.39, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-6-[acetyl-[5-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]amino]-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate is sourced from PubChem (CID 59036644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).