[(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C29H43N3O7S — CID 177253451

About [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 177253451) has the molecular formula C29H43N3O7S and a molecular weight of 577.74 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 177253451
• Molecular Formula: C29H43N3O7S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.28
• IUPAC Name: [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CNS(=O)(=O)c1cccc(/C=C(\C)[C@H]2OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N3CCN(C)CC3)/C=C\[C@@H]2C)c1
• InChI: InChI=1S/C29H43N3O7S/c1-20-9-11-24(33)19-27(34)39-28(22(3)17-23-7-6-8-25(18-23)40(36,37)30-4)21(2)10-12-26(20)38-29(35)32-15-13-31(5)14-16-32/h6-8,10,12,17-18,20-21,24,26,28,30,33H,9,11,13-16,19H2,1-5H3/b12-10-,22-17+/t20-,21-,24+,26-,28-/m0/s1
• InChIKey: BQQDEDSXQCOFGP-SRMSEZPFSA-N
• XLogP: 3.04
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 177253451) is [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is CNS(=O)(=O)c1cccc(/C=C(\C)[C@H]2OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N3CCN(C)CC3)/C=C\[C@@H]2C)c1.

What is the InChIKey of [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is BQQDEDSXQCOFGP-SRMSEZPFSA-N. The full InChI is InChI=1S/C29H43N3O7S/c1-20-9-11-24(33)19-27(34)39-28(22(3)17-23-7-6-8-25(18-23)40(36,37)30-4)21(2)10-12-26(20)38-29(35)32-15-13-31(5)14-16-32/h6-8,10,12,17-18,20-21,24,26,28,30,33H,9,11,13-16,19H2,1-5H3/b12-10-,22-17+/t20-,21-,24+,26-,28-/m0/s1.

What are the key properties of [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

[(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 577.74 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177253451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).