(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C47H89NO7 — CID 175933576

IUPAC(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C[C@H](O)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO7/c1-4-7-10-13-16-17-18-23-31-38-53-45(50)35-29-25-30-37-48-41-42(49)40-44(48)47(52)54-39-32-24-19-22-28-36-46(51)55-43(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h42-44,49H,4-41H2,1-3H3/t42-,44+/m1/s1
InChIKeyNXWCQMCBEJEONH-KMKKLQRLSA-N
MW780.23 g/mol
LogP12.35
Rot. Bonds40

About (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 175933576) has the molecular formula C47H89NO7 and a molecular weight of 780.23 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
PubChem CID175933576
Molecular FormulaC47H89NO7
Molecular Weight780.23 g/mol
Exact Mass779.66
IUPAC Name(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C[C@H](O)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H89NO7/c1-4-7-10-13-16-17-18-23-31-38-53-45(50)35-29-25-30-37-48-41-42(49)40-44(48)47(52)54-39-32-24-19-22-28-36-46(51)55-43(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h42-44,49H,4-41H2,1-3H3/t42-,44+/m1/s1
InChIKeyNXWCQMCBEJEONH-KMKKLQRLSA-N
XLogP12.35
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.23
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203830
(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170172557
(2S)-4-hydroxy-1-(6-oxo-6-tridecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170165440
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 174288851
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176801605
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 175933576) is (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)CCCCCN1C[C@H](O)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The InChIKey is NXWCQMCBEJEONH-KMKKLQRLSA-N. The full InChI is InChI=1S/C47H89NO7/c1-4-7-10-13-16-17-18-23-31-38-53-45(50)35-29-25-30-37-48-41-42(49)40-44(48)47(52)54-39-32-24-19-22-28-36-46(51)55-43(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h42-44,49H,4-41H2,1-3H3/t42-,44+/m1/s1.
What are the key properties of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 780.23 g/mol, XLogP of 12.35, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 175933576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).