[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C37H55FN4O6 — CID 155758210

About [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 155758210) has the molecular formula C37H55FN4O6 and a molecular weight of 670.87 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 155758210
• Molecular Formula: C37H55FN4O6
• Molecular Weight: 670.87 g/mol
• Exact Mass: 670.41
• IUPAC Name: [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CC(=O)N1CCC(CN(C)c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCN(C)CC4)/C=C\[C@@H]3C)c2)CC1
• InChI: InChI=1S/C37H55FN4O6/c1-25-7-9-33(44)23-35(45)48-36(26(2)8-10-34(25)47-37(46)42-17-15-39(5)16-18-42)27(3)19-30-20-31(38)22-32(21-30)40(6)24-29-11-13-41(14-12-29)28(4)43/h8,10,19-22,25-26,29,33-34,36,44H,7,9,11-18,23-24H2,1-6H3/b10-8-,27-19+/t25-,26-,33+,34-,36-/m0/s1
• InChIKey: NVNKISLPGCBOBP-URUGJIKQSA-N
• XLogP: 4.96
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.87
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
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)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 155758210) is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is CC(=O)N1CCC(CN(C)c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCN(C)CC4)/C=C\[C@@H]3C)c2)CC1.

What is the InChIKey of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is NVNKISLPGCBOBP-URUGJIKQSA-N. The full InChI is InChI=1S/C37H55FN4O6/c1-25-7-9-33(44)23-35(45)48-36(26(2)8-10-34(25)47-37(46)42-17-15-39(5)16-18-42)27(3)19-30-20-31(38)22-32(21-30)40(6)24-29-11-13-41(14-12-29)28(4)43/h8,10,19-22,25-26,29,33-34,36,44H,7,9,11-18,23-24H2,1-6H3/b10-8-,27-19+/t25-,26-,33+,34-,36-/m0/s1.

What are the key properties of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 670.87 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-[(1-acetylpiperidin-4-yl)methyl-methylamino]-5-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155758210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).