(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid

C57H100N2O28P2 — CID 177458713

IUPAC(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C57H100N2O28P2/c1-8-10-12-14-16-18-20-22-24-26-28-30-42(64)77-32-40(81-43(65)31-29-27-25-23-21-19-17-15-13-11-9-2)33-78-88(72,73)87-89(74,75)86-56-45(59-37(5)61)46(66)51(41(82-56)34-76-38(6)62)83-55-44(58-36(4)60)47(67)52(53(85-55)54(70)71)84-57-49(69)48(68)50(35(3)79-57)80-39(7)63/h35,40-41,44-53,55-57,66-69H,8-34H2,1-7H3,(H,58,60)(H,59,61)(H,70,71)(H,72,73)(H,74,75)/t35-,40-,41-,44+,45-,46-,47-,48+,49-,50+,51-,52+,53+,55-,56-,57-/m1/s1
InChIKeyNBNZSSPHZJKARK-XEXWJJMHSA-N
MW1323.36 g/mol
LogP5.09
Rot. Bonds44

About (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid

(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid (PubChem CID 177458713) has the molecular formula C57H100N2O28P2 and a molecular weight of 1323.36 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid
PubChem CID177458713
Molecular FormulaC57H100N2O28P2
Molecular Weight1323.36 g/mol
Exact Mass1322.59
IUPAC Name(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C57H100N2O28P2/c1-8-10-12-14-16-18-20-22-24-26-28-30-42(64)77-32-40(81-43(65)31-29-27-25-23-21-19-17-15-13-11-9-2)33-78-88(72,73)87-89(74,75)86-56-45(59-37(5)61)46(66)51(41(82-56)34-76-38(6)62)83-55-44(58-36(4)60)47(67)52(53(85-55)54(70)71)84-57-49(69)48(68)50(35(3)79-57)80-39(7)63/h35,40-41,44-53,55-57,66-69H,8-34H2,1-7H3,(H,58,60)(H,59,61)(H,70,71)(H,72,73)(H,74,75)/t35-,40-,41-,44+,45-,46-,47-,48+,49-,50+,51-,52+,53+,55-,56-,57-/m1/s1
InChIKeyNBNZSSPHZJKARK-XEXWJJMHSA-N
XLogP5.09
TPSA430.06 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.36
LogP ≤ 55.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(1S,2S,3R,4R,5R,6S)-2,3,4-trihydroxy-6-[hydroxy-[(2R)-2-octanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxy-5-[(2R,3S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl undecanoate
CID 165368578
[1-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 162788808
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] octadecanoate
CID 163000657
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
CID 101483942
[1-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 162789212
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 162788837
[1-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 162838186
[2-hexadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] nonadecanoate
CID 162818636
N'-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]-N-propylhexanediamide;[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
CID 91078026
[(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101086748
[6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
CID 164510302
[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 88899136

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid (CID 177458713) is (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is NBNZSSPHZJKARK-XEXWJJMHSA-N. The full InChI is InChI=1S/C57H100N2O28P2/c1-8-10-12-14-16-18-20-22-24-26-28-30-42(64)77-32-40(81-43(65)31-29-27-25-23-21-19-17-15-13-11-9-2)33-78-88(72,73)87-89(74,75)86-56-45(59-37(5)61)46(66)51(41(82-56)34-76-38(6)62)83-55-44(58-36(4)60)47(67)52(53(85-55)54(70)71)84-57-49(69)48(68)50(35(3)79-57)80-39(7)63/h35,40-41,44-53,55-57,66-69H,8-34H2,1-7H3,(H,58,60)(H,59,61)(H,70,71)(H,72,73)(H,74,75)/t35-,40-,41-,44+,45-,46-,47-,48+,49-,50+,51-,52+,53+,55-,56-,57-/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1323.36 g/mol, XLogP of 5.09, 44 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).