[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate

C34H53F3N2O9 — CID 59822790

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(F)(F)F)CC2)/C=C/C1C
InChIInChI=1S/C34H53F3N2O9/c1-7-25(41)23(4)30-26(46-30)20-32(5,44)13-8-9-21(2)29-22(3)10-11-27(33(6,45)14-12-24(40)19-28(42)48-29)47-31(43)38-15-17-39(18-16-38)34(35,36)37/h8-11,13,22-27,29-30,40-41,44-45H,7,12,14-20H2,1-6H3/b11-10+,13-8+,21-9+
InChIKeyQWUPQPHMJPBZFN-SWXLIDEYSA-N
MW690.80 g/mol
LogP3.85
Rot. Bonds9

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 59822790) has the molecular formula C34H53F3N2O9 and a molecular weight of 690.80 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID59822790
Molecular FormulaC34H53F3N2O9
Molecular Weight690.80 g/mol
Exact Mass690.37
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(F)(F)F)CC2)/C=C/C1C
InChIInChI=1S/C34H53F3N2O9/c1-7-25(41)23(4)30-26(46-30)20-32(5,44)13-8-9-21(2)29-22(3)10-11-27(33(6,45)14-12-24(40)19-28(42)48-29)47-31(43)38-15-17-39(18-16-38)34(35,36)37/h8-11,13,22-27,29-30,40-41,44-45H,7,12,14-20H2,1-6H3/b11-10+,13-8+,21-9+
InChIKeyQWUPQPHMJPBZFN-SWXLIDEYSA-N
XLogP3.85
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate (CID 59822790) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(F)(F)F)CC2)/C=C/C1C.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is QWUPQPHMJPBZFN-SWXLIDEYSA-N. The full InChI is InChI=1S/C34H53F3N2O9/c1-7-25(41)23(4)30-26(46-30)20-32(5,44)13-8-9-21(2)29-22(3)10-11-27(33(6,45)14-12-24(40)19-28(42)48-29)47-31(43)38-15-17-39(18-16-38)34(35,36)37/h8-11,13,22-27,29-30,40-41,44-45H,7,12,14-20H2,1-6H3/b11-10+,13-8+,21-9+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 59822790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).