[(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate

C47H67N3O15S — CID 59953699

About [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate

[(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate (PubChem CID 59953699) has the molecular formula C47H67N3O15S and a molecular weight of 946.13 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate
• PubChem CID: 59953699
• Molecular Formula: C47H67N3O15S
• Molecular Weight: 946.13 g/mol
• Exact Mass: 945.43
• IUPAC Name: [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate
• SMILES: CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCN(C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)=O)c2)[C@@H]1O
• InChI: InChI=1S/C47H67N3O15S/c1-11-13-22-47(12-2)28-66(59,60)41-21-20-37(49(9)10)25-38(41)43(46(47)58)35-17-16-18-36(24-35)48-42(57)19-14-15-23-50(29(3)51)26-39(62-31(5)53)44(64-33(7)55)45(65-34(8)56)40(63-32(6)54)27-61-30(4)52/h16-18,20-21,24-25,39-40,43-46,58H,11-15,19,22-23,26-28H2,1-10H3,(H,48,57)/t39-,40+,43-,44+,45+,46-,47-/m0/s1
• InChIKey: FLMMYCIXMVMXFO-YPRLABAFSA-N
• XLogP: 4.87
• TPSA: 238.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate?

The IUPAC name of [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate (CID 59953699) is [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate?

The canonical SMILES for [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate is CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCN(C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)=O)c2)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate?

The InChIKey is FLMMYCIXMVMXFO-YPRLABAFSA-N. The full InChI is InChI=1S/C47H67N3O15S/c1-11-13-22-47(12-2)28-66(59,60)41-21-20-37(49(9)10)25-38(41)43(46(47)58)35-17-16-18-36(24-35)48-42(57)19-14-15-23-50(29(3)51)26-39(62-31(5)53)44(64-33(7)55)45(65-34(8)56)40(63-32(6)54)27-61-30(4)52/h16-18,20-21,24-25,39-40,43-46,58H,11-15,19,22-23,26-28H2,1-10H3,(H,48,57)/t39-,40+,43-,44+,45+,46-,47-/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate?

[(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate has a molecular weight of 946.13 g/mol, XLogP of 4.87, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-6-[acetyl-[5-[3-[(3R,4S,5S)-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-tetraacetyloxyhexyl] acetate is sourced from PubChem (CID 59953699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).