[(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate

C39H57FN4O7 — CID 175948705

IUPAC[(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate
SMILESCC[C@@H](O)[C@@H](C)C(=O)N1CCN(c2cc(F)cc(/C=C(\C)[C@H]3C(=O)C(=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/C39H57FN4O7/c1-7-33(46)28(5)38(49)43-18-16-42(17-19-43)31-22-29(21-30(40)23-31)20-27(4)36-26(3)9-11-35(51-39(50)44-14-12-41(6)13-15-44)25(2)8-10-32(45)24-34(47)37(36)48/h9,11,20-23,25-26,28,32-33,35-36,45-46H,7-8,10,12-19,24H2,1-6H3/b11-9+,27-20+/t25-,26+,28-,32+,33-,35+,36+/m1/s1
InChIKeyYUEVVUWAVYNVOY-JKFZFHBLSA-N
MW712.90 g/mol
LogP4.16
Rot. Bonds7

About [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate

[(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 175948705) has the molecular formula C39H57FN4O7 and a molecular weight of 712.90 g/mol. Its IUPAC name is [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate
PubChem CID175948705
Molecular FormulaC39H57FN4O7
Molecular Weight712.90 g/mol
Exact Mass712.42
IUPAC Name[(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate
SMILESCC[C@@H](O)[C@@H](C)C(=O)N1CCN(c2cc(F)cc(/C=C(\C)[C@H]3C(=O)C(=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/C39H57FN4O7/c1-7-33(46)28(5)38(49)43-18-16-42(17-19-43)31-22-29(21-30(40)23-31)20-27(4)36-26(3)9-11-35(51-39(50)44-14-12-41(6)13-15-44)25(2)8-10-32(45)24-34(47)37(36)48/h9,11,20-23,25-26,28,32-33,35-36,45-46H,7-8,10,12-19,24H2,1-6H3/b11-9+,27-20+/t25-,26+,28-,32+,33-,35+,36+/m1/s1
InChIKeyYUEVVUWAVYNVOY-JKFZFHBLSA-N
XLogP4.16
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.90
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate (CID 175948705) is [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate is CC[C@@H](O)[C@@H](C)C(=O)N1CCN(c2cc(F)cc(/C=C(\C)[C@H]3C(=O)C(=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 [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is YUEVVUWAVYNVOY-JKFZFHBLSA-N. The full InChI is InChI=1S/C39H57FN4O7/c1-7-33(46)28(5)38(49)43-18-16-42(17-19-43)31-22-29(21-30(40)23-31)20-27(4)36-26(3)9-11-35(51-39(50)44-14-12-41(6)13-15-44)25(2)8-10-32(45)24-34(47)37(36)48/h9,11,20-23,25-26,28,32-33,35-36,45-46H,7-8,10,12-19,24H2,1-6H3/b11-9+,27-20+/t25-,26+,28-,32+,33-,35+,36+/m1/s1.
What are the key properties of [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate?
[(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 712.90 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,5S,9S,12R)-5-[(E)-1-[3-fluoro-5-[4-[(2R,3R)-3-hydroxy-2-methylpentanoyl]piperazin-1-yl]phenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175948705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).