4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one

C30H45NO4 — CID 54690389

IUPAC4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC1=C(O)[C@H](C/C(C)=C\CC[C@H](C)/C=C/C=C(\C)CCCC2=CCN(CCC(C)C)C2=O)OC1=O
InChIInChI=1S/C30H45NO4/c1-21(2)16-18-31-19-17-26(29(31)33)15-9-13-23(4)11-7-10-22(3)12-8-14-24(5)20-27-28(32)25(6)30(34)35-27/h7,10-11,14,17,21-22,27,32H,8-9,12-13,15-16,18-20H2,1-6H3/b10-7+,23-11+,24-14-/t22-,27+/m1/s1
InChIKeyIDSXOIOXEMBIDK-QAVDTZCXSA-N
MW483.69 g/mol
LogP6.98
Rot. Bonds14

About 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one

4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 54690389) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID54690389
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC1=C(O)[C@H](C/C(C)=C\CC[C@H](C)/C=C/C=C(\C)CCCC2=CCN(CCC(C)C)C2=O)OC1=O
InChIInChI=1S/C30H45NO4/c1-21(2)16-18-31-19-17-26(29(31)33)15-9-13-23(4)11-7-10-22(3)12-8-14-24(5)20-27-28(32)25(6)30(34)35-27/h7,10-11,14,17,21-22,27,32H,8-9,12-13,15-16,18-20H2,1-6H3/b10-7+,23-11+,24-14-/t22-,27+/m1/s1
InChIKeyIDSXOIOXEMBIDK-QAVDTZCXSA-N
XLogP6.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 54690389) is 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one is CC1=C(O)[C@H](C/C(C)=C\CC[C@H](C)/C=C/C=C(\C)CCCC2=CCN(CCC(C)C)C2=O)OC1=O.
What is the InChIKey of 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is IDSXOIOXEMBIDK-QAVDTZCXSA-N. The full InChI is InChI=1S/C30H45NO4/c1-21(2)16-18-31-19-17-26(29(31)33)15-9-13-23(4)11-7-10-22(3)12-8-14-24(5)20-27-28(32)25(6)30(34)35-27/h7,10-11,14,17,21-22,27,32H,8-9,12-13,15-16,18-20H2,1-6H3/b10-7+,23-11+,24-14-/t22-,27+/m1/s1.
What are the key properties of 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one?
4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 483.69 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,6E,8S,11Z)-13-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trienyl]-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 54690389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).