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

C23H35NO5S — CID 91468100

IUPAC7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid
SMILESCc1cccc(SC[C@H](O)CC[C@H]2C(N=O)C[C@H](O)[C@@H]2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H35NO5S/c1-16-7-6-8-18(13-16)30-15-17(25)11-12-19-20(22(26)14-21(19)24-29)9-4-2-3-5-10-23(27)28/h6-8,13,17,19-22,25-26H,2-5,9-12,14-15H2,1H3,(H,27,28)/t17-,19-,20-,21?,22+/m1/s1
InChIKeySXIIKNQOEQLQNH-SQCFFINPSA-N
MW437.60 g/mol
LogP4.79
Rot. Bonds14

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

7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid (PubChem CID 91468100) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid
PubChem CID91468100
Molecular FormulaC23H35NO5S
Molecular Weight437.60 g/mol
Exact Mass437.22
IUPAC Name7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid
SMILESCc1cccc(SC[C@H](O)CC[C@H]2C(N=O)C[C@H](O)[C@@H]2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H35NO5S/c1-16-7-6-8-18(13-16)30-15-17(25)11-12-19-20(22(26)14-21(19)24-29)9-4-2-3-5-10-23(27)28/h6-8,13,17,19-22,25-26H,2-5,9-12,14-15H2,1H3,(H,27,28)/t17-,19-,20-,21?,22+/m1/s1
InChIKeySXIIKNQOEQLQNH-SQCFFINPSA-N
XLogP4.79
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
7-[(1R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoic acid
CID 91269915
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide
CID 10672620
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294019
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311
propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71073553
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid (CID 91468100) is 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid is Cc1cccc(SC[C@H](O)CC[C@H]2C(N=O)C[C@H](O)[C@@H]2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid?
The InChIKey is SXIIKNQOEQLQNH-SQCFFINPSA-N. The full InChI is InChI=1S/C23H35NO5S/c1-16-7-6-8-18(13-16)30-15-17(25)11-12-19-20(22(26)14-21(19)24-29)9-4-2-3-5-10-23(27)28/h6-8,13,17,19-22,25-26H,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,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid?
7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid has a molecular weight of 437.60 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid is sourced from PubChem (CID 91468100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).