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

C72H136N3O24P — CID 91078026

IUPACN'-[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
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.CCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C40H79O7P.C32H57N3O17/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)45-36-38(37-46-48(3,43)44)47-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-10-33-19(39)8-5-6-9-20(40)34-11-7-12-47-32-29(52-31-27(46)26(45)22(41)15(2)48-31)28(24(43)18(14-37)50-32)51-30-21(35-16(3)38)25(44)23(42)17(13-36)49-30/h38H,4-37H2,1-3H3,(H,43,44);15,17-18,21-32,36-37,41-46H,4-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)/t38-;15?,17?,18?,21?,22-,23+,24+,25-,26+,27?,28+,29?,30+,31+,32-/m11/s1
InChIKeyPEFCMALGQOACNP-WNTXQUBESA-N
MW1458.85 g/mol
LogP8.01
Rot. Bonds57

About 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

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 (PubChem CID 91078026) has the molecular formula C72H136N3O24P and a molecular weight of 1458.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID91078026
Molecular FormulaC72H136N3O24P
Molecular Weight1458.85 g/mol
Exact Mass1457.93
IUPAC NameN'-[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
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.CCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C40H79O7P.C32H57N3O17/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)45-36-38(37-46-48(3,43)44)47-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-10-33-19(39)8-5-6-9-20(40)34-11-7-12-47-32-29(52-31-27(46)26(45)22(41)15(2)48-31)28(24(43)18(14-37)50-32)51-30-21(35-16(3)38)25(44)23(42)17(13-36)49-30/h38H,4-37H2,1-3H3,(H,43,44);15,17-18,21-32,36-37,41-46H,4-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)/t38-;15?,17?,18?,21?,22-,23+,24+,25-,26+,27?,28+,29?,30+,31+,32-/m11/s1
InChIKeyPEFCMALGQOACNP-WNTXQUBESA-N
XLogP8.01
TPSA403.65 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds57
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001458.85
LogP ≤ 58.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[(2R)-3-[2-[[6-[3-[(2R,4R,5R)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] octadec-9-enoate
CID 58419234
[(2R)-3-[2-[[6-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 130443906
N'-[3-[(3R)-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanediamide
CID 130402317
[(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 58419224
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-hexoxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 128963616
[(2R)-1-[2-[[6-[3-[(2R,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 158025272
[3-[2-[6-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101204900
N-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide;[(2R)-1-[(E)-2-hexyldodec-3-enoyl]oxy-3-[methyl-[2-[[6-(methylamino)-6-oxohexanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 160925928
[(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
CID 139259029
[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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.CCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 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?
The InChIKey is PEFCMALGQOACNP-WNTXQUBESA-N. The full InChI is InChI=1S/C40H79O7P.C32H57N3O17/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)45-36-38(37-46-48(3,43)44)47-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-10-33-19(39)8-5-6-9-20(40)34-11-7-12-47-32-29(52-31-27(46)26(45)22(41)15(2)48-31)28(24(43)18(14-37)50-32)51-30-21(35-16(3)38)25(44)23(42)17(13-36)49-30/h38H,4-37H2,1-3H3,(H,43,44);15,17-18,21-32,36-37,41-46H,4-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)/t38-;15?,17?,18?,21?,22-,23+,24+,25-,26+,27?,28+,29?,30+,31+,32-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1458.85 g/mol, XLogP of 8.01, 57 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91078026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).