pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate

C48H93NO5 — CID 175933574

IUPACpentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate
SMILES[2H][C@]1(CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CC(O)CN1CCCCCC(=O)OC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H93NO5/c1-5-9-13-17-21-28-36-45(34-26-15-11-7-3)53-47(51)38-30-23-19-20-25-33-43-41-44(50)42-49(43)40-32-24-31-39-48(52)54-46(35-27-16-12-8-4)37-29-22-18-14-10-6-2/h43-46,50H,5-42H2,1-4H3/t43-,44?,45?,46?/m0/s1/i43D
InChIKeySIHYSIHTIJXMCQ-AXORJCFWSA-N
MW765.28 g/mol
LogP13.98
Rot. Bonds40

About pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate

pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate (PubChem CID 175933574) has the molecular formula C48H93NO5 and a molecular weight of 765.28 g/mol. Its IUPAC name is pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate.

Molecular Properties

Compound Namepentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate
PubChem CID175933574
Molecular FormulaC48H93NO5
Molecular Weight765.28 g/mol
Exact Mass764.71
IUPAC Namepentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate
SMILES[2H][C@]1(CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CC(O)CN1CCCCCC(=O)OC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H93NO5/c1-5-9-13-17-21-28-36-45(34-26-15-11-7-3)53-47(51)38-30-23-19-20-25-33-43-41-44(50)42-49(43)40-32-24-31-39-48(52)54-46(35-27-16-12-8-4)37-29-22-18-14-10-6-2/h43-46,50H,5-42H2,1-4H3/t43-,44?,45?,46?/m0/s1/i43D
InChIKeySIHYSIHTIJXMCQ-AXORJCFWSA-N
XLogP13.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.28
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate
CID 162732705

Frequently Asked Questions

What is the IUPAC name of pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate?
The IUPAC name of pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate (CID 175933574) is pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate.
What is the SMILES notation for pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate?
The canonical SMILES for pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate is [2H][C@]1(CCCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CC(O)CN1CCCCCC(=O)OC(CCCCCC)CCCCCCCC.
What is the InChIKey of pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate?
The InChIKey is SIHYSIHTIJXMCQ-AXORJCFWSA-N. The full InChI is InChI=1S/C48H93NO5/c1-5-9-13-17-21-28-36-45(34-26-15-11-7-3)53-47(51)38-30-23-19-20-25-33-43-41-44(50)42-49(43)40-32-24-31-39-48(52)54-46(35-27-16-12-8-4)37-29-22-18-14-10-6-2/h43-46,50H,5-42H2,1-4H3/t43-,44?,45?,46?/m0/s1/i43D.
What are the key properties of pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate?
pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate has a molecular weight of 765.28 g/mol, XLogP of 13.98, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-7-yl 8-[(2S)-2-deuterio-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidin-2-yl]octanoate is sourced from PubChem (CID 175933574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).