[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C38H76NO19P3 — CID 59521802

IUPAC[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@@H]1O
InChIInChI=1S/C38H76NO19P3/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-32(41)55-30(28-53-31(40)25-22-19-16-13-11-12-15-18-21-24-27-39)29-54-61(51,52)58-38-34(43)36(56-59(45,46)47)33(42)37(35(38)44)57-60(48,49)50/h30,33-38,42-44H,2-29,39H2,1H3,(H,51,52)(H2,45,46,47)(H2,48,49,50)/t30-,33?,34+,35?,36+,37-,38?/m1/s1
InChIKeyHWCRYGHFZLNUGX-UZQCTMGJSA-N
MW943.94 g/mol
LogP5.73
Rot. Bonds38

About [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 59521802) has the molecular formula C38H76NO19P3 and a molecular weight of 943.94 g/mol. Its IUPAC name is [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
PubChem CID59521802
Molecular FormulaC38H76NO19P3
Molecular Weight943.94 g/mol
Exact Mass943.42
IUPAC Name[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@@H]1O
InChIInChI=1S/C38H76NO19P3/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-32(41)55-30(28-53-31(40)25-22-19-16-13-11-12-15-18-21-24-27-39)29-54-61(51,52)58-38-34(43)36(56-59(45,46)47)33(42)37(35(38)44)57-60(48,49)50/h30,33-38,42-44H,2-29,39H2,1H3,(H,51,52)(H2,45,46,47)(H2,48,49,50)/t30-,33?,34+,35?,36+,37-,38?/m1/s1
InChIKeyHWCRYGHFZLNUGX-UZQCTMGJSA-N
XLogP5.73
TPSA328.59 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.94
LogP ≤ 55.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate with MolForge

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Related Compounds

[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521776
[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521684
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
CID 89019937
[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521536
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 59521802) is [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCN)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@@H]1O.
What is the InChIKey of [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
The InChIKey is HWCRYGHFZLNUGX-UZQCTMGJSA-N. The full InChI is InChI=1S/C38H76NO19P3/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-32(41)55-30(28-53-31(40)25-22-19-16-13-11-12-15-18-21-24-27-39)29-54-61(51,52)58-38-34(43)36(56-59(45,46)47)33(42)37(35(38)44)57-60(48,49)50/h30,33-38,42-44H,2-29,39H2,1H3,(H,51,52)(H2,45,46,47)(H2,48,49,50)/t30-,33?,34+,35?,36+,37-,38?/m1/s1.
What are the key properties of [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 943.94 g/mol, XLogP of 5.73, 38 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).