[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate

C43H87NO22P4 — CID 10677672

IUPAC[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCCN)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-35(45)61-37(62-36(46)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-60-70(58,59-33-29-32-44)66-40-38(47)41(63-67(49,50)51)43(65-69(55,56)57)42(39(40)48)64-68(52,53)54/h37-43,47-48H,3-34,44H2,1-2H3,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)/t38-,39-,40?,41-,42+,43?,70?/m0/s1
InChIKeyPTESXBWSMIPUTJ-YMBBQUDVSA-N
MW1094.05 g/mol
LogP8.41
Rot. Bonds45

About [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate

[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate (PubChem CID 10677672) has the molecular formula C43H87NO22P4 and a molecular weight of 1094.05 g/mol. Its IUPAC name is [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate.

Molecular Properties

Compound Name[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
PubChem CID10677672
Molecular FormulaC43H87NO22P4
Molecular Weight1094.05 g/mol
Exact Mass1093.47
IUPAC Name[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCCN)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-35(45)61-37(62-36(46)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-60-70(58,59-33-29-32-44)66-40-38(47)41(63-67(49,50)51)43(65-69(55,56)57)42(39(40)48)64-68(52,53)54/h37-43,47-48H,3-34,44H2,1-2H3,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)/t38-,39-,40?,41-,42+,43?,70?/m0/s1
InChIKeyPTESXBWSMIPUTJ-YMBBQUDVSA-N
XLogP8.41
TPSA364.12 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.05
LogP ≤ 58.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate with MolForge

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Related Compounds

[1-hexadecanoyloxy-2-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxyethyl] hexadecanoate
CID 10701090
[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521776
[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
CID 10725133
[(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
[(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-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[(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-[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

Frequently Asked Questions

What is the IUPAC name of [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
The IUPAC name of [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate (CID 10677672) is [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate.
What is the SMILES notation for [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
The canonical SMILES for [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCCN)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
The InChIKey is PTESXBWSMIPUTJ-YMBBQUDVSA-N. The full InChI is InChI=1S/C43H87NO22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-35(45)61-37(62-36(46)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-60-70(58,59-33-29-32-44)66-40-38(47)41(63-67(49,50)51)43(65-69(55,56)57)42(39(40)48)64-68(52,53)54/h37-43,47-48H,3-34,44H2,1-2H3,(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)/t38-,39-,40?,41-,42+,43?,70?/m0/s1.
What are the key properties of [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate?
[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate has a molecular weight of 1094.05 g/mol, XLogP of 8.41, 45 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate is sourced from PubChem (CID 10677672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).