[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate

C47H79N2O26P — CID 158796532

IUPAC[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate
SMILESCC/C=C\CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1NC(C)=O)OC(=O)C/C=C\CC
InChIInChI=1S/C47H79N2O26P/c1-4-6-8-17-34(56)67-25-29(70-35(57)18-9-7-5-2)26-69-76(64,65)68-21-19-48-33(55)16-11-10-14-28(54)15-12-13-20-66-45-36(49-27(3)53)39(60)43(32(24-52)73-45)74-47-42(63)44(38(59)31(23-51)72-47)75-46-41(62)40(61)37(58)30(22-50)71-46/h6-9,29-32,36-47,50-52,58-63H,4-5,10-26H2,1-3H3,(H,48,55)(H,49,53)(H,64,65)/b8-6-,9-7-/t29?,30?,31?,32?,36?,37-,38-,39+,40-,41?,42?,43+,44-,45+,46+,47-/m0/s1
InChIKeyWITMFGYGTXCRML-NEWCNHKVSA-N
MW1119.11 g/mol
LogP-2.69
Rot. Bonds35

About [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate

[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate (PubChem CID 158796532) has the molecular formula C47H79N2O26P and a molecular weight of 1119.11 g/mol. Its IUPAC name is [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate.

Molecular Properties

Compound Name[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate
PubChem CID158796532
Molecular FormulaC47H79N2O26P
Molecular Weight1119.11 g/mol
Exact Mass1118.47
IUPAC Name[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate
SMILESCC/C=C\CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1NC(C)=O)OC(=O)C/C=C\CC
InChIInChI=1S/C47H79N2O26P/c1-4-6-8-17-34(56)67-25-29(70-35(57)18-9-7-5-2)26-69-76(64,65)68-21-19-48-33(55)16-11-10-14-28(54)15-12-13-20-66-45-36(49-27(3)53)39(60)43(32(24-52)73-45)74-47-42(63)44(38(59)31(23-51)72-47)75-46-41(62)40(61)37(58)30(22-50)71-46/h6-9,29-32,36-47,50-52,58-63H,4-5,10-26H2,1-3H3,(H,48,55)(H,49,53)(H,64,65)/b8-6-,9-7-/t29?,30?,31?,32?,36?,37-,38-,39+,40-,41?,42?,43+,44-,45+,46+,47-/m0/s1
InChIKeyWITMFGYGTXCRML-NEWCNHKVSA-N
XLogP-2.69
TPSA421.08 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.11
LogP ≤ 5-2.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate;N-[(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;2,3-bis[[(Z)-hex-3-enoyl]oxy]propyl 2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]ethyl phosphate
CID 160907812
[(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
[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
[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
[3-[2-[[6-[[(2S,5S,6S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 91518212
N-[3-[(2R,4R,5R)-3-acetamido-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 59921531
methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate
CID 54037099
[3-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 11848047
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-[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
N-[3-[5-[4-[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]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]pentanamide
CID 21339764
[(2S)-3-[[9-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-4,9-dioxononoxy]-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 160630868

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate?
The IUPAC name of [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate (CID 158796532) is [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate.
What is the SMILES notation for [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate?
The canonical SMILES for [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate is CC/C=C\CC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)CCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@H](O)C1NC(C)=O)OC(=O)C/C=C\CC.
What is the InChIKey of [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate?
The InChIKey is WITMFGYGTXCRML-NEWCNHKVSA-N. The full InChI is InChI=1S/C47H79N2O26P/c1-4-6-8-17-34(56)67-25-29(70-35(57)18-9-7-5-2)26-69-76(64,65)68-21-19-48-33(55)16-11-10-14-28(54)15-12-13-20-66-45-36(49-27(3)53)39(60)43(32(24-52)73-45)74-47-42(63)44(38(59)31(23-51)72-47)75-46-41(62)40(61)37(58)30(22-50)71-46/h6-9,29-32,36-47,50-52,58-63H,4-5,10-26H2,1-3H3,(H,48,55)(H,49,53)(H,64,65)/b8-6-,9-7-/t29?,30?,31?,32?,36?,37-,38-,39+,40-,41?,42?,43+,44-,45+,46+,47-/m0/s1.
What are the key properties of [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate?
[3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate has a molecular weight of 1119.11 g/mol, XLogP of -2.69, 35 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[10-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxodecanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hex-3-enoyl]oxypropyl] (Z)-hex-3-enoate is sourced from PubChem (CID 158796532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).