[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate

C24H41NO8 — CID 10838151

IUPAC[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate
SMILESCC(=O)OCCCC(=O)CCCCCCCCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)N1C(C)=O
InChIInChI=1S/C24H41NO8/c1-17(26)25-21(23(30)24(31)22(25)16-33-19(3)28)14-10-8-6-4-5-7-9-12-20(29)13-11-15-32-18(2)27/h21-24,30-31H,4-16H2,1-3H3/t21-,22-,23-,24-/m1/s1
InChIKeyLTTIMRYPTALZJY-MOUTVQLLSA-N
MW471.59 g/mol
LogP2.29
Rot. Bonds16

About [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate

[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate (PubChem CID 10838151) has the molecular formula C24H41NO8 and a molecular weight of 471.59 g/mol. Its IUPAC name is [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate.

Molecular Properties

Compound Name[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate
PubChem CID10838151
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Name[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate
SMILESCC(=O)OCCCC(=O)CCCCCCCCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)N1C(C)=O
InChIInChI=1S/C24H41NO8/c1-17(26)25-21(23(30)24(31)22(25)16-33-19(3)28)14-10-8-6-4-5-7-9-12-20(29)13-11-15-32-18(2)27/h21-24,30-31H,4-16H2,1-3H3/t21-,22-,23-,24-/m1/s1
InChIKeyLTTIMRYPTALZJY-MOUTVQLLSA-N
XLogP2.29
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dipalmitoyl hydroxyproline
CID 170556
Cetylhydroxyproline palmitamide
CID 71587803
1-Hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid
CID 3030783
1-Palmitoyl-4-palmitoyloxyproline
CID 9963239
N-(1-Hexadecanoyl)-trans-4-hydroxy-L-proline 1-dodecyl ester
CID 15870713
Ethyl 7-[3-(3-hydroxyhexyl)-2-oxo-1,3-oxazolidin-4-yl]heptanoate
CID 20272771
[1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] dodecanoate
CID 22386430
[1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 22386435
[1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
CID 22386437
methyl (2S,4S)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 53657981
methyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 53657982
methyl (2S,4R)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylate
CID 54064320

Frequently Asked Questions

What is the IUPAC name of [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate?
The IUPAC name of [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate (CID 10838151) is [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate.
What is the SMILES notation for [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate?
The canonical SMILES for [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate is CC(=O)OCCCC(=O)CCCCCCCCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)N1C(C)=O.
What is the InChIKey of [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate?
The InChIKey is LTTIMRYPTALZJY-MOUTVQLLSA-N. The full InChI is InChI=1S/C24H41NO8/c1-17(26)25-21(23(30)24(31)22(25)16-33-19(3)28)14-10-8-6-4-5-7-9-12-20(29)13-11-15-32-18(2)27/h21-24,30-31H,4-16H2,1-3H3/t21-,22-,23-,24-/m1/s1.
What are the key properties of [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate?
[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate has a molecular weight of 471.59 g/mol, XLogP of 2.29, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate is sourced from PubChem (CID 10838151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).