[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate

C104H196N2O18 — CID 11768479

IUPAC[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2OC(=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C104H196N2O18/c1-6-11-16-21-26-31-36-37-38-39-40-41-42-43-44-45-46-47-48-49-54-59-64-69-74-79-94(113)120-89(78-73-68-63-58-53-35-30-25-20-15-10-5)83-93(112)106-98-102(124-96(115)82-88(110)77-72-67-62-57-52-34-29-24-19-14-9-4)99(116)90(84-107)122-104(98)119-85-91-100(117)101(123-95(114)81-87(109)76-71-66-61-56-51-33-28-23-18-13-8-3)97(103(118)121-91)105-92(111)80-86(108)75-70-65-60-55-50-32-27-22-17-12-7-2/h86-91,97-102,104,107-110,116-117H,6-85H2,1-5H3,(H,105,111)(H,106,112)/t86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,104-/m1/s1
InChIKeyLRXRFBHBIBHBQV-HCURKMNCSA-N
MW1762.71 g/mol
LogP24.68
Rot. Bonds91

About [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate (PubChem CID 11768479) has the molecular formula C104H196N2O18 and a molecular weight of 1762.71 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate
PubChem CID11768479
Molecular FormulaC104H196N2O18
Molecular Weight1762.71 g/mol
Exact Mass1761.45
IUPAC Name[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2OC(=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C104H196N2O18/c1-6-11-16-21-26-31-36-37-38-39-40-41-42-43-44-45-46-47-48-49-54-59-64-69-74-79-94(113)120-89(78-73-68-63-58-53-35-30-25-20-15-10-5)83-93(112)106-98-102(124-96(115)82-88(110)77-72-67-62-57-52-34-29-24-19-14-9-4)99(116)90(84-107)122-104(98)119-85-91-100(117)101(123-95(114)81-87(109)76-71-66-61-56-51-33-28-23-18-13-8-3)97(103(118)121-91)105-92(111)80-86(108)75-70-65-60-55-50-32-27-22-17-12-7-2/h86-91,97-102,104,107-110,116-117H,6-85H2,1-5H3,(H,105,111)(H,106,112)/t86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,104-/m1/s1
InChIKeyLRXRFBHBIBHBQV-HCURKMNCSA-N
XLogP24.68
TPSA303.24 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds91
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001762.71
LogP ≤ 524.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate?
The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate (CID 11768479) is [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate.
What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate?
The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2OC(=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate?
The InChIKey is LRXRFBHBIBHBQV-HCURKMNCSA-N. The full InChI is InChI=1S/C104H196N2O18/c1-6-11-16-21-26-31-36-37-38-39-40-41-42-43-44-45-46-47-48-49-54-59-64-69-74-79-94(113)120-89(78-73-68-63-58-53-35-30-25-20-15-10-5)83-93(112)106-98-102(124-96(115)82-88(110)77-72-67-62-57-52-34-29-24-19-14-9-4)99(116)90(84-107)122-104(98)119-85-91-100(117)101(123-95(114)81-87(109)76-71-66-61-56-51-33-28-23-18-13-8-3)97(103(118)121-91)105-92(111)80-86(108)75-70-65-60-55-50-32-27-22-17-12-7-2/h86-91,97-102,104,107-110,116-117H,6-85H2,1-5H3,(H,105,111)(H,106,112)/t86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,104-/m1/s1.
What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate?
[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate has a molecular weight of 1762.71 g/mol, XLogP of 24.68, 91 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-2-[[(2R,3S,4R,5R)-3-hydroxy-5-[[(3R)-3-hydroxyhexadecanoyl]amino]-4-[(3R)-3-hydroxyhexadecanoyl]oxy-6-oxooxan-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxohexadecan-3-yl] octacosanoate is sourced from PubChem (CID 11768479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).