N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide

C36H59N3O9S — CID 129038243

About N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide

N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide (PubChem CID 129038243) has the molecular formula C36H59N3O9S and a molecular weight of 709.95 g/mol. Its IUPAC name is N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide
• PubChem CID: 129038243
• Molecular Formula: C36H59N3O9S
• Molecular Weight: 709.95 g/mol
• Exact Mass: 709.40
• IUPAC Name: N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide
• SMILES: C=C(/C=C\C=C(/C)NC(=O)CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c2cc(N(C)C)ccc2S(=O)(=O)C[C@@](CC)(CCCC)[C@@H]1O
• InChI: InChI=1S/C36H59N3O9S/c1-7-9-18-36(8-2)23-49(47,48)30-17-16-26(39(5)6)20-27(30)32(35(36)46)24(3)13-12-14-25(4)38-31(43)15-10-11-19-37-21-28(41)33(44)34(45)29(42)22-40/h12-14,16-17,20,28-29,32-35,37,40-42,44-46H,3,7-11,15,18-19,21-23H2,1-2,4-6H3,(H,38,43)/b13-12-,25-14+/t28-,29+,32+,33+,34+,35+,36+/m0/s1
• InChIKey: VYTZERMHNDCIKV-UYFFUFBVSA-N
• XLogP: 1.90
• TPSA: 199.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.95
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide?

The IUPAC name of N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide (CID 129038243) is N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide.

What is the SMILES notation for N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide?

The canonical SMILES for N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide is C=C(/C=C\C=C(/C)NC(=O)CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c2cc(N(C)C)ccc2S(=O)(=O)C[C@@](CC)(CCCC)[C@@H]1O.

What is the InChIKey of N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide?

The InChIKey is VYTZERMHNDCIKV-UYFFUFBVSA-N. The full InChI is InChI=1S/C36H59N3O9S/c1-7-9-18-36(8-2)23-49(47,48)30-17-16-26(39(5)6)20-27(30)32(35(36)46)24(3)13-12-14-25(4)38-31(43)15-10-11-19-37-21-28(41)33(44)34(45)29(42)22-40/h12-14,16-17,20,28-29,32-35,37,40-42,44-46H,3,7-11,15,18-19,21-23H2,1-2,4-6H3,(H,38,43)/b13-12-,25-14+/t28-,29+,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide?

N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide has a molecular weight of 709.95 g/mol, XLogP of 1.90, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4Z)-6-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]hepta-2,4,6-trien-2-yl]-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanamide is sourced from PubChem (CID 129038243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).