7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid

C30H46O4 — CID 18395383

IUPAC7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(CCCCc2ccccc2)C[C@H]1O
InChIInChI=1S/C30H46O4/c1-2-3-7-18-26(31)21-22-28-27(19-10-4-5-11-20-30(33)34)25(23-29(28)32)17-13-12-16-24-14-8-6-9-15-24/h6,8-9,14-15,21-22,26,28-29,31-32H,2-5,7,10-13,16-20,23H2,1H3,(H,33,34)/b22-21+/t26-,28+,29+/m0/s1
InChIKeyJZEIZLCGLCTXBM-ZRPHXERHSA-N
MW470.69 g/mol
LogP7.00
Rot. Bonds18

About 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid (PubChem CID 18395383) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
PubChem CID18395383
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(CCCCc2ccccc2)C[C@H]1O
InChIInChI=1S/C30H46O4/c1-2-3-7-18-26(31)21-22-28-27(19-10-4-5-11-20-30(33)34)25(23-29(28)32)17-13-12-16-24-14-8-6-9-15-24/h6,8-9,14-15,21-22,26,28-29,31-32H,2-5,7,10-13,16-20,23H2,1H3,(H,33,34)/b22-21+/t26-,28+,29+/m0/s1
InChIKeyJZEIZLCGLCTXBM-ZRPHXERHSA-N
XLogP7.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[(4R,5R)-2-(fluoromethyl)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 18395396
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopenten-1-yl]heptanoic acid
CID 18395416
6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 22883752
5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
CID 74083723
(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57017903
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid (CID 18395383) is 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(CCCCc2ccccc2)C[C@H]1O.
What is the InChIKey of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid?
The InChIKey is JZEIZLCGLCTXBM-ZRPHXERHSA-N. The full InChI is InChI=1S/C30H46O4/c1-2-3-7-18-26(31)21-22-28-27(19-10-4-5-11-20-30(33)34)25(23-29(28)32)17-13-12-16-24-14-8-6-9-15-24/h6,8-9,14-15,21-22,26,28-29,31-32H,2-5,7,10-13,16-20,23H2,1H3,(H,33,34)/b22-21+/t26-,28+,29+/m0/s1.
What are the key properties of 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid has a molecular weight of 470.69 g/mol, XLogP of 7.00, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).