(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide

C23H41NO4 — CID 59891448

IUPAC(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H41NO4/c1-3-5-8-11-18(25)14-15-20-19(21(26)17-22(20)27)12-9-6-7-10-13-23(28)24-16-4-2/h6,9,14-15,18-22,25-27H,3-5,7-8,10-13,16-17H2,1-2H3,(H,24,28)/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChIKeyYBGCLLDDNMSEPH-YNRDDPJXSA-N
MW395.58 g/mol
LogP3.48
Rot. Bonds14

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

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide (PubChem CID 59891448) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
PubChem CID59891448
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H41NO4/c1-3-5-8-11-18(25)14-15-20-19(21(26)17-22(20)27)12-9-6-7-10-13-23(28)24-16-4-2/h6,9,14-15,18-22,25-27H,3-5,7-8,10-13,16-17H2,1-2H3,(H,24,28)/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChIKeyYBGCLLDDNMSEPH-YNRDDPJXSA-N
XLogP3.48
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 53.48
H-Bond Donors ≤ 54
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

(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-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]-N-propylhept-5-enamide
CID 53477457
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N,N-dimethylhept-5-enamide
CID 5283075

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide (CID 59891448) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCC)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide?
The InChIKey is YBGCLLDDNMSEPH-YNRDDPJXSA-N. The full InChI is InChI=1S/C23H41NO4/c1-3-5-8-11-18(25)14-15-20-19(21(26)17-22(20)27)12-9-6-7-10-13-23(28)24-16-4-2/h6,9,14-15,18-22,25-27H,3-5,7-8,10-13,16-17H2,1-2H3,(H,24,28)/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide?
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide has a molecular weight of 395.58 g/mol, XLogP of 3.48, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide is sourced from PubChem (CID 59891448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).