[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C62H121NO25P2 — CID 90658202

IUPAC[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43+,44+,46-,47+,48-,49?,50-,51+,52+,53+,54+,55+,56-,57+,58-,59?,60+,61+,62?/m0/s1
InChIKeyKMTRPPDJIYGURJ-YGANHLLJSA-N
MW1342.58 g/mol
LogP5.14
Rot. Bonds52

About [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 90658202) has the molecular formula C62H121NO25P2 and a molecular weight of 1342.58 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
PubChem CID90658202
Molecular FormulaC62H121NO25P2
Molecular Weight1342.58 g/mol
Exact Mass1341.77
IUPAC Name[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43+,44+,46-,47+,48-,49?,50-,51+,52+,53+,54+,55+,56-,57+,58-,59?,60+,61+,62?/m0/s1
InChIKeyKMTRPPDJIYGURJ-YGANHLLJSA-N
XLogP5.14
TPSA442.30 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds52
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.58
LogP ≤ 55.14
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70678599
[6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 46931196
[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 53356751
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 71627147
[3-hydroxy-2-(tetracosanoylamino)octadecyl] [2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 46931176
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 53356748
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 70678598
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789035
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 53356738
[(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789039
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70699101
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 46931180

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 90658202) is [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The InChIKey is KMTRPPDJIYGURJ-YGANHLLJSA-N. The full InChI is InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43+,44+,46-,47+,48-,49?,50-,51+,52+,53+,54+,55+,56-,57+,58-,59?,60+,61+,62?/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 1342.58 g/mol, XLogP of 5.14, 52 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 90658202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).