7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid

C25H39NO4 — CID 155027432

IUPAC7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H39NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-24,27-28H,2-3,7-10,13-14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20-,22-,23+,24?/m0/s1
InChIKeyGHWHXZOGIQEJME-UYJPWKFMSA-N
MW417.59 g/mol
LogP4.38
Rot. Bonds14

About 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid

7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid (PubChem CID 155027432) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid
PubChem CID155027432
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H39NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-24,27-28H,2-3,7-10,13-14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20-,22-,23+,24?/m0/s1
InChIKeyGHWHXZOGIQEJME-UYJPWKFMSA-N
XLogP4.38
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160061
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949916
methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160184
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160335
7-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160331
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 160570449
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740

Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid (CID 155027432) is 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid is C[C@@H](CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The InChIKey is GHWHXZOGIQEJME-UYJPWKFMSA-N. The full InChI is InChI=1S/C25H39NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-24,27-28H,2-3,7-10,13-14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20-,22-,23+,24?/m0/s1.
What are the key properties of 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid?
7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid has a molecular weight of 417.59 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 155027432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).