[(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C34H54FN3O6 — CID 160798767

IUPAC[(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESC/C(=C\C=C\[C@@H](C)COC(=O)N1CCC[C@H]1CF)[C@H]1OC(=O)C[C@H](C)CC[C@H](C)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C34H54FN3O6/c1-24-12-13-26(3)30(43-33(40)37-19-17-36(6)18-20-37)15-14-28(5)32(44-31(39)21-24)27(4)10-7-9-25(2)23-42-34(41)38-16-8-11-29(38)22-35/h7,9-10,14-15,24-26,28-30,32H,8,11-13,16-23H2,1-6H3/b9-7+,15-14+,27-10+/t24-,25-,26+,28+,29+,30+,32-/m1/s1
InChIKeyPAEQIZYVFDGEQY-UHYFMCNDSA-N
MW619.82 g/mol
LogP6.01
Rot. Bonds7

About [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 160798767) has the molecular formula C34H54FN3O6 and a molecular weight of 619.82 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID160798767
Molecular FormulaC34H54FN3O6
Molecular Weight619.82 g/mol
Exact Mass619.40
IUPAC Name[(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
SMILESC/C(=C\C=C\[C@@H](C)COC(=O)N1CCC[C@H]1CF)[C@H]1OC(=O)C[C@H](C)CC[C@H](C)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C34H54FN3O6/c1-24-12-13-26(3)30(43-33(40)37-19-17-36(6)18-20-37)15-14-28(5)32(44-31(39)21-24)27(4)10-7-9-25(2)23-42-34(41)38-16-8-11-29(38)22-35/h7,9-10,14-15,24-26,28-30,32H,8,11-13,16-23H2,1-6H3/b9-7+,15-14+,27-10+/t24-,25-,26+,28+,29+,30+,32-/m1/s1
InChIKeyPAEQIZYVFDGEQY-UHYFMCNDSA-N
XLogP6.01
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 160798767) is [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CCC[C@H]1CF)[C@H]1OC(=O)C[C@H](C)CC[C@H](C)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is PAEQIZYVFDGEQY-UHYFMCNDSA-N. The full InChI is InChI=1S/C34H54FN3O6/c1-24-12-13-26(3)30(43-33(40)37-19-17-36(6)18-20-37)15-14-28(5)32(44-31(39)21-24)27(4)10-7-9-25(2)23-42-34(41)38-16-8-11-29(38)22-35/h7,9-10,14-15,24-26,28-30,32H,8,11-13,16-23H2,1-6H3/b9-7+,15-14+,27-10+/t24-,25-,26+,28+,29+,30+,32-/m1/s1.
What are the key properties of [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?
[(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 619.82 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7S,10R)-2-[(2E,4E,6R)-7-[(2S)-2-(fluoromethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 160798767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).