1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide

C26H48BrNO5 — CID 67463238

IUPAC1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide
SMILESBr.CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)N(CC)CC
InChIInChI=1S/C26H47NO5.BrH/c1-5-8-11-14-21(28)17-18-23-22(24(29)19-25(23)30)15-12-9-10-13-16-26(31)32-20(4)27(6-2)7-3;/h17-18,20-23,25,28,30H,5-16,19H2,1-4H3;1H/b18-17+;/t20?,21?,22-,23-,25?;/m1./s1
InChIKeyOWYFVNMWEDCUGJ-LBXLQQDLSA-N
MW534.58 g/mol
LogP5.20
Rot. Bonds17

About 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide

1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide (PubChem CID 67463238) has the molecular formula C26H48BrNO5 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide.

Molecular Properties

Compound Name1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide
PubChem CID67463238
Molecular FormulaC26H48BrNO5
Molecular Weight534.58 g/mol
Exact Mass533.27
IUPAC Name1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide
SMILESBr.CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)N(CC)CC
InChIInChI=1S/C26H47NO5.BrH/c1-5-8-11-14-21(28)17-18-23-22(24(29)19-25(23)30)15-12-9-10-13-16-26(31)32-20(4)27(6-2)7-3;/h17-18,20-23,25,28,30H,5-16,19H2,1-4H3;1H/b18-17+;/t20?,21?,22-,23-,25?;/m1./s1
InChIKeyOWYFVNMWEDCUGJ-LBXLQQDLSA-N
XLogP5.20
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
CID 157004108
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004941
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
CID 157003115
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate
CID 157003483
[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate
CID 157005355
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate
CID 157005565
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide?
The IUPAC name of 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide (CID 67463238) is 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide.
What is the SMILES notation for 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide?
The canonical SMILES for 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide is Br.CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCC(=O)OC(C)N(CC)CC.
What is the InChIKey of 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide?
The InChIKey is OWYFVNMWEDCUGJ-LBXLQQDLSA-N. The full InChI is InChI=1S/C26H47NO5.BrH/c1-5-8-11-14-21(28)17-18-23-22(24(29)19-25(23)30)15-12-9-10-13-16-26(31)32-20(4)27(6-2)7-3;/h17-18,20-23,25,28,30H,5-16,19H2,1-4H3;1H/b18-17+;/t20?,21?,22-,23-,25?;/m1./s1.
What are the key properties of 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide?
1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide has a molecular weight of 534.58 g/mol, XLogP of 5.20, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl 7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate;hydrobromide is sourced from PubChem (CID 67463238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).