[(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-cycloheptylpiperazine-1-carboxylate

C40H64FN3O6 — CID 160798768

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-cycloheptylpiperazine-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(C3CCCCCC3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C40H64FN3O6/c1-29-17-18-31(3)36(49-39(46)43-24-22-42(23-25-43)34-14-8-6-7-9-15-34)20-19-33(5)38(50-37(45)26-29)32(4)13-10-12-30(2)28-48-40(47)44-21-11-16-35(44)27-41/h10,12-13,19-20,29-31,33-36,38H,6-9,11,14-18,21-28H2,1-5H3/b12-10+,20-19+,32-13+/t29-,30-,31+,33+,35+,36+,38-/m1/s1
InChIKeyBIOLOKVARGSILV-WYOPGRRWSA-N
MW701.97 g/mol
LogP8.10
Rot. Bonds8

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-cycloheptylpiperazine-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-cycloheptylpiperazine-1-carboxylate (PubChem CID 160798768) has the molecular formula C40H64FN3O6 and a molecular weight of 701.97 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-cycloheptylpiperazine-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-cycloheptylpiperazine-1-carboxylate
PubChem CID160798768
Molecular FormulaC40H64FN3O6
Molecular Weight701.97 g/mol
Exact Mass701.48
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-cycloheptylpiperazine-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(C3CCCCCC3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C40H64FN3O6/c1-29-17-18-31(3)36(49-39(46)43-24-22-42(23-25-43)34-14-8-6-7-9-15-34)20-19-33(5)38(50-37(45)26-29)32(4)13-10-12-30(2)28-48-40(47)44-21-11-16-35(44)27-41/h10,12-13,19-20,29-31,33-36,38H,6-9,11,14-18,21-28H2,1-5H3/b12-10+,20-19+,32-13+/t29-,30-,31+,33+,35+,36+,38-/m1/s1
InChIKeyBIOLOKVARGSILV-WYOPGRRWSA-N
XLogP8.10
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.97
LogP ≤ 58.10
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'}

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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-cycloheptylpiperazine-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-cycloheptylpiperazine-1-carboxylate (CID 160798768) 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-cycloheptylpiperazine-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-cycloheptylpiperazine-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-cycloheptylpiperazine-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(C3CCCCCC3)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-cycloheptylpiperazine-1-carboxylate?
The InChIKey is BIOLOKVARGSILV-WYOPGRRWSA-N. The full InChI is InChI=1S/C40H64FN3O6/c1-29-17-18-31(3)36(49-39(46)43-24-22-42(23-25-43)34-14-8-6-7-9-15-34)20-19-33(5)38(50-37(45)26-29)32(4)13-10-12-30(2)28-48-40(47)44-21-11-16-35(44)27-41/h10,12-13,19-20,29-31,33-36,38H,6-9,11,14-18,21-28H2,1-5H3/b12-10+,20-19+,32-13+/t29-,30-,31+,33+,35+,36+,38-/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-cycloheptylpiperazine-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-cycloheptylpiperazine-1-carboxylate has a molecular weight of 701.97 g/mol, XLogP of 8.10, 8 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-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 160798768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).