[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

C34H49FN4O7 — CID 153371655

About [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (PubChem CID 153371655) has the molecular formula C34H49FN4O7 and a molecular weight of 644.79 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
• PubChem CID: 153371655
• Molecular Formula: C34H49FN4O7
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.36
• IUPAC Name: [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
• SMILES: COC(=O)CN1CCN(c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCNCC4)/C=C\[C@@H]3C)c2)CC1
• InChI: InChI=1S/C34H49FN4O7/c1-23-5-7-29(40)21-31(41)46-33(24(2)6-8-30(23)45-34(43)39-11-9-36-10-12-39)25(3)17-26-18-27(35)20-28(19-26)38-15-13-37(14-16-38)22-32(42)44-4/h6,8,17-20,23-24,29-30,33,36,40H,5,7,9-16,21-22H2,1-4H3/b8-6-,25-17+/t23-,24-,29+,30-,33-/m0/s1
• InChIKey: UWRVCGBIBRWOGE-IQVOUAFJSA-N
• XLogP: 3.22
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (CID 153371655) is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is COC(=O)CN1CCN(c2cc(F)cc(/C=C(\C)[C@H]3OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N4CCNCC4)/C=C\[C@@H]3C)c2)CC1.

What is the InChIKey of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

The InChIKey is UWRVCGBIBRWOGE-IQVOUAFJSA-N. The full InChI is InChI=1S/C34H49FN4O7/c1-23-5-7-29(40)21-31(41)46-33(24(2)6-8-30(23)45-34(43)39-11-9-36-10-12-39)25(3)17-26-18-27(35)20-28(19-26)38-15-13-37(14-16-38)22-32(42)44-4/h6,8,17-20,23-24,29-30,33,36,40H,5,7,9-16,21-22H2,1-4H3/b8-6-,25-17+/t23-,24-,29+,30-,33-/m0/s1.

What are the key properties of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate has a molecular weight of 644.79 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 153371655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).