N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide

C38H71NO6 — CID 156997584

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C38H71NO6/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/h27-28,31-35,37,40-42,44H,3-26,29-30H2,1-2H3,(H,39,45)/b28-27+/t31-,32+,33+,34-,35+,37+/m0/s1
InChIKeyRKUTXMLTCLPBHP-YCGNEHARSA-N
MW637.99 g/mol
LogP7.71
Rot. Bonds30

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide (PubChem CID 156997584) has the molecular formula C38H71NO6 and a molecular weight of 637.99 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
PubChem CID156997584
Molecular FormulaC38H71NO6
Molecular Weight637.99 g/mol
Exact Mass637.53
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C38H71NO6/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/h27-28,31-35,37,40-42,44H,3-26,29-30H2,1-2H3,(H,39,45)/b28-27+/t31-,32+,33+,34-,35+,37+/m0/s1
InChIKeyRKUTXMLTCLPBHP-YCGNEHARSA-N
XLogP7.71
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.99
LogP ≤ 57.71
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'}

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Related Compounds

(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
N-(2-hydroxyethyl)-7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanamide
CID 53394119
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 20849127
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide (CID 156997584) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
The InChIKey is RKUTXMLTCLPBHP-YCGNEHARSA-N. The full InChI is InChI=1S/C38H71NO6/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/h27-28,31-35,37,40-42,44H,3-26,29-30H2,1-2H3,(H,39,45)/b28-27+/t31-,32+,33+,34-,35+,37+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide has a molecular weight of 637.99 g/mol, XLogP of 7.71, 30 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide is sourced from PubChem (CID 156997584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).