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

C38H59FN4O6 — CID 155758199

IUPAC[(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCC[C@@H](O)[C@@H](C)CN1CCN(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
InChIInChI=1S/C38H59FN4O6/c1-7-34(45)29(5)25-41-14-18-42(19-15-41)32-22-30(21-31(39)23-32)20-28(4)37-27(3)9-11-35(26(2)8-10-33(44)24-36(46)49-37)48-38(47)43-16-12-40(6)13-17-43/h9,11,20-23,26-27,29,33-35,37,44-45H,7-8,10,12-19,24-25H2,1-6H3/b11-9-,28-20+/t26-,27+,29+,33+,34-,35+,37+/m1/s1
InChIKeyBLIZPNAVUDAOKT-FSUSLAGFSA-N
MW686.91 g/mol
LogP4.80
Rot. Bonds8

About [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 155758199) has the molecular formula C38H59FN4O6 and a molecular weight of 686.91 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID155758199
Molecular FormulaC38H59FN4O6
Molecular Weight686.91 g/mol
Exact Mass686.44
IUPAC Name[(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCC[C@@H](O)[C@@H](C)CN1CCN(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
InChIInChI=1S/C38H59FN4O6/c1-7-34(45)29(5)25-41-14-18-42(19-15-41)32-22-30(21-31(39)23-32)20-28(4)37-27(3)9-11-35(26(2)8-10-33(44)24-36(46)49-37)48-38(47)43-16-12-40(6)13-17-43/h9,11,20-23,26-27,29,33-35,37,44-45H,7-8,10,12-19,24-25H2,1-6H3/b11-9-,28-20+/t26-,27+,29+,33+,34-,35+,37+/m1/s1
InChIKeyBLIZPNAVUDAOKT-FSUSLAGFSA-N
XLogP4.80
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 155758199) is [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is CC[C@@H](O)[C@@H](C)CN1CCN(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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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 BLIZPNAVUDAOKT-FSUSLAGFSA-N. The full InChI is InChI=1S/C38H59FN4O6/c1-7-34(45)29(5)25-41-14-18-42(19-15-41)32-22-30(21-31(39)23-32)20-28(4)37-27(3)9-11-35(26(2)8-10-33(44)24-36(46)49-37)48-38(47)43-16-12-40(6)13-17-43/h9,11,20-23,26-27,29,33-35,37,44-45H,7-8,10,12-19,24-25H2,1-6H3/b11-9-,28-20+/t26-,27+,29+,33+,34-,35+,37+/m1/s1.
What are the key properties of [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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 686.91 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6R,7R,10S)-2-[(E)-1-[3-fluoro-5-[4-[(2S,3R)-3-hydroxy-2-methylpentyl]piperazin-1-yl]phenyl]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 155758199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).