[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C35H70NO19P3 — CID 59521536

IUPAC[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C35H70NO19P3/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-23-29(38)52-27(25-50-28(37)22-19-16-14-12-15-18-21-24-36)26-51-58(48,49)55-33-30(39)31(40)34(53-56(42,43)44)35(32(33)41)54-57(45,46)47/h27,30-35,39-41H,2-26,36H2,1H3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/t27-,30+,31-,32?,33?,34?,35+/m0/s1
InChIKeyDKOREYLRHSIKFA-QZZDBBFNSA-N
MW901.85 g/mol
LogP4.56
Rot. Bonds35

About [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 59521536) has the molecular formula C35H70NO19P3 and a molecular weight of 901.85 g/mol. Its IUPAC name is [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
PubChem CID59521536
Molecular FormulaC35H70NO19P3
Molecular Weight901.85 g/mol
Exact Mass901.38
IUPAC Name[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C35H70NO19P3/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-23-29(38)52-27(25-50-28(37)22-19-16-14-12-15-18-21-24-36)26-51-58(48,49)55-33-30(39)31(40)34(53-56(42,43)44)35(32(33)41)54-57(45,46)47/h27,30-35,39-41H,2-26,36H2,1H3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/t27-,30+,31-,32?,33?,34?,35+/m0/s1
InChIKeyDKOREYLRHSIKFA-QZZDBBFNSA-N
XLogP4.56
TPSA328.59 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.85
LogP ≤ 54.56
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 [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate with MolForge

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Related Compounds

[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521684
[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521776
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
CID 89019937
[(2R)-1-(13-aminotridecanoyloxy)-3-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521802
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(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
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(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
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 59521536) is [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCN)COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
The InChIKey is DKOREYLRHSIKFA-QZZDBBFNSA-N. The full InChI is InChI=1S/C35H70NO19P3/c1-2-3-4-5-6-7-8-9-10-11-13-17-20-23-29(38)52-27(25-50-28(37)22-19-16-14-12-15-18-21-24-36)26-51-58(48,49)55-33-30(39)31(40)34(53-56(42,43)44)35(32(33)41)54-57(45,46)47/h27,30-35,39-41H,2-26,36H2,1H3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/t27-,30+,31-,32?,33?,34?,35+/m0/s1.
What are the key properties of [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?
[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 901.85 g/mol, XLogP of 4.56, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).