[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate

C33H63NO6 — CID 59521869

IUPAC[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCNC(C)=O
InChIInChI=1S/C33H63NO6/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)40-31(28-35)29-39-32(37)25-22-19-16-13-11-12-15-18-21-24-27-34-30(2)36/h31,35H,3-29H2,1-2H3,(H,34,36)/t31-/m1/s1
InChIKeyWBZDMTSYVPNQGY-WJOKGBTCSA-N
MW569.87 g/mol
LogP7.95
Rot. Bonds30

About [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate

[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate (PubChem CID 59521869) has the molecular formula C33H63NO6 and a molecular weight of 569.87 g/mol. Its IUPAC name is [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate
PubChem CID59521869
Molecular FormulaC33H63NO6
Molecular Weight569.87 g/mol
Exact Mass569.47
IUPAC Name[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCNC(C)=O
InChIInChI=1S/C33H63NO6/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)40-31(28-35)29-39-32(37)25-22-19-16-13-11-12-15-18-21-24-27-34-30(2)36/h31,35H,3-29H2,1-2H3,(H,34,36)/t31-/m1/s1
InChIKeyWBZDMTSYVPNQGY-WJOKGBTCSA-N
XLogP7.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate?
The IUPAC name of [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate (CID 59521869) is [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate?
The canonical SMILES for [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCNC(C)=O.
What is the InChIKey of [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate?
The InChIKey is WBZDMTSYVPNQGY-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H63NO6/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)40-31(28-35)29-39-32(37)25-22-19-16-13-11-12-15-18-21-24-27-34-30(2)36/h31,35H,3-29H2,1-2H3,(H,34,36)/t31-/m1/s1.
What are the key properties of [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate?
[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate has a molecular weight of 569.87 g/mol, XLogP of 7.95, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 59521869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).