7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide

C22H41NO5 — CID 54761722

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)NCCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H41NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h12-13,17-21,24-27H,2-11,14-16H2,1H3,(H,23,28)/b13-12+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyXCQNZKQRFURTLP-XFMDGEEZSA-N
MW399.57 g/mol
LogP2.29
Rot. Bonds15

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide (PubChem CID 54761722) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide
PubChem CID54761722
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)NCCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H41NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h12-13,17-21,24-27H,2-11,14-16H2,1H3,(H,23,28)/b13-12+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyXCQNZKQRFURTLP-XFMDGEEZSA-N
XLogP2.29
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 166640031
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
N-(2-hydroxyethyl)-7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanamide
CID 53394119
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
CID 156963876
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
CID 59891448
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(1,3,4-thiadiazol-2-yl)heptanamide
CID 54761904
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
CID 70597333

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide (CID 54761722) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)NCCO)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide?
The InChIKey is XCQNZKQRFURTLP-XFMDGEEZSA-N. The full InChI is InChI=1S/C22H41NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h12-13,17-21,24-27H,2-11,14-16H2,1H3,(H,23,28)/b13-12+/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide has a molecular weight of 399.57 g/mol, XLogP of 2.29, 15 rotatable bonds, 5 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-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide is sourced from PubChem (CID 54761722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).