N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide

C38H67NO6 — CID 156997689

IUPACN-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide
SMILESCCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C38H67NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-35(42)34(30-40)39-38(45)26-22-18-17-20-24-32-33(37(44)29-36(32)43)28-27-31(41)23-19-6-4-2/h7-8,21,25,27-28,31-36,40-43H,3-6,9-20,22-24,26,29-30H2,1-2H3,(H,39,45)/b8-7-,25-21+,28-27+/t31-,32+,33+,34-,35+,36-/m0/s1
InChIKeySLTFAHUOESCEMO-QRYNPHSASA-N
MW633.96 g/mol
LogP7.26
Rot. Bonds28

About N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide

N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide (PubChem CID 156997689) has the molecular formula C38H67NO6 and a molecular weight of 633.96 g/mol. Its IUPAC name is N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide.

Molecular Properties

Compound NameN-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide
PubChem CID156997689
Molecular FormulaC38H67NO6
Molecular Weight633.96 g/mol
Exact Mass633.50
IUPAC NameN-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide
SMILESCCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C38H67NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-35(42)34(30-40)39-38(45)26-22-18-17-20-24-32-33(37(44)29-36(32)43)28-27-31(41)23-19-6-4-2/h7-8,21,25,27-28,31-36,40-43H,3-6,9-20,22-24,26,29-30H2,1-2H3,(H,39,45)/b8-7-,25-21+,28-27+/t31-,32+,33+,34-,35+,36-/m0/s1
InChIKeySLTFAHUOESCEMO-QRYNPHSASA-N
XLogP7.26
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.96
LogP ≤ 57.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide with MolForge

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Related Compounds

(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
(2R,3R,4S)-4-hydroxy-3-(7-hydroxyheptyl)-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 35021085
N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
CID 134720796
(E)-N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icos-11-enamide
CID 134764203
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-11-(3-pentyloxiran-2-yl)undec-9-enamide
CID 156997671
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]hexatriacont-21-enamide
CID 138162801
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide
CID 138239492
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide?
The IUPAC name of N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide (CID 156997689) is N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide.
What is the SMILES notation for N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide?
The canonical SMILES for N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide is CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide?
The InChIKey is SLTFAHUOESCEMO-QRYNPHSASA-N. The full InChI is InChI=1S/C38H67NO6/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-35(42)34(30-40)39-38(45)26-22-18-17-20-24-32-33(37(44)29-36(32)43)28-27-31(41)23-19-6-4-2/h7-8,21,25,27-28,31-36,40-43H,3-6,9-20,22-24,26,29-30H2,1-2H3,(H,39,45)/b8-7-,25-21+,28-27+/t31-,32+,33+,34-,35+,36-/m0/s1.
What are the key properties of N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide?
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide has a molecular weight of 633.96 g/mol, XLogP of 7.26, 28 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanamide is sourced from PubChem (CID 156997689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).