7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid

C23H36O5S — CID 10741017

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
SMILESCc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIInChI=1S/C23H36O5S/c1-16-7-6-8-18(13-16)29-15-17(24)11-12-20-19(21(25)14-22(20)26)9-4-2-3-5-10-23(27)28/h6-8,13,17,19-22,24-26H,2-5,9-12,14-15H2,1H3,(H,27,28)/t17?,19-,20-,21+,22-/m1/s1
InChIKeyJQFLCIIQNZIBOE-ONFJWMFVSA-N
MW424.60 g/mol
LogP4.01
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid (PubChem CID 10741017) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
PubChem CID10741017
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
SMILESCc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIInChI=1S/C23H36O5S/c1-16-7-6-8-18(13-16)29-15-17(24)11-12-20-19(21(25)14-22(20)26)9-4-2-3-5-10-23(27)28/h6-8,13,17,19-22,24-26H,2-5,9-12,14-15H2,1H3,(H,27,28)/t17?,19-,20-,21+,22-/m1/s1
InChIKeyJQFLCIIQNZIBOE-ONFJWMFVSA-N
XLogP4.01
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid (CID 10741017) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid is Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
The InChIKey is JQFLCIIQNZIBOE-ONFJWMFVSA-N. The full InChI is InChI=1S/C23H36O5S/c1-16-7-6-8-18(13-16)29-15-17(24)11-12-20-19(21(25)14-22(20)26)9-4-2-3-5-10-23(27)28/h6-8,13,17,19-22,24-26H,2-5,9-12,14-15H2,1H3,(H,27,28)/t17?,19-,20-,21+,22-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid has a molecular weight of 424.60 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 10741017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).