[(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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate

C37H59F3N2O9 — CID 87220404

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-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)CC2)/C=C/C1C
InChIInChI=1S/C37H59F3N2O9/c1-7-28(44)26(4)33-29(49-33)23-35(5,47)14-8-10-24(2)32-25(3)11-12-30(36(6,48)16-13-27(43)22-31(45)51-32)50-34(46)42-20-18-41(19-21-42)17-9-15-37(38,39)40/h8,10-12,14,25-30,32-33,43-44,47-48H,7,9,13,15-23H2,1-6H3/b12-11+,14-8+,24-10+
InChIKeyPUSFBSHFWDPEAG-YJAOWRQDSA-N
MW732.88 g/mol
LogP4.67
Rot. Bonds12

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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate (PubChem CID 87220404) has the molecular formula C37H59F3N2O9 and a molecular weight of 732.88 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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate
PubChem CID87220404
Molecular FormulaC37H59F3N2O9
Molecular Weight732.88 g/mol
Exact Mass732.42
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-(4,4,4-trifluorobutyl)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(CCCC(F)(F)F)CC2)/C=C/C1C
InChIInChI=1S/C37H59F3N2O9/c1-7-28(44)26(4)33-29(49-33)23-35(5,47)14-8-10-24(2)32-25(3)11-12-30(36(6,48)16-13-27(43)22-31(45)51-32)50-34(46)42-20-18-41(19-21-42)17-9-15-37(38,39)40/h8,10-12,14,25-30,32-33,43-44,47-48H,7,9,13,15-23H2,1-6H3/b12-11+,14-8+,24-10+
InChIKeyPUSFBSHFWDPEAG-YJAOWRQDSA-N
XLogP4.67
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.88
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate (CID 87220404) 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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)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(CCCC(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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate?
The InChIKey is PUSFBSHFWDPEAG-YJAOWRQDSA-N. The full InChI is InChI=1S/C37H59F3N2O9/c1-7-28(44)26(4)33-29(49-33)23-35(5,47)14-8-10-24(2)32-25(3)11-12-30(36(6,48)16-13-27(43)22-31(45)51-32)50-34(46)42-20-18-41(19-21-42)17-9-15-37(38,39)40/h8,10-12,14,25-30,32-33,43-44,47-48H,7,9,13,15-23H2,1-6H3/b12-11+,14-8+,24-10+.
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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate has a molecular weight of 732.88 g/mol, XLogP of 4.67, 12 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-(4,4,4-trifluorobutyl)piperazine-1-carboxylate is sourced from PubChem (CID 87220404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).