[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate

C102H192O16 — CID 131634604

IUPAC[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]2OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1O
InChIInChI=1S/C102H192O16/c1-83(2)71-61-51-41-31-21-11-16-26-36-46-56-66-76-90(103)111-81-88-95(108)98(115-92(105)78-68-58-48-38-28-18-13-23-33-43-53-63-73-85(5)6)97(110)101(113-88)118-102-100(117-94(107)80-70-60-50-40-30-20-15-25-35-45-55-65-75-87(9)10)99(116-93(106)79-69-59-49-39-29-19-14-24-34-44-54-64-74-86(7)8)96(109)89(114-102)82-112-91(104)77-67-57-47-37-27-17-12-22-32-42-52-62-72-84(3)4/h83-89,95-102,108-110H,11-82H2,1-10H3/t88-,89-,95-,96-,97-,98+,99+,100-,101-,102-/m1/s1
InChIKeyADEMQFYURMXGEM-OGZIYGEVSA-N
MW1674.64 g/mol
LogP27.94
Rot. Bonds84

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate (PubChem CID 131634604) has the molecular formula C102H192O16 and a molecular weight of 1674.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
PubChem CID131634604
Molecular FormulaC102H192O16
Molecular Weight1674.64 g/mol
Exact Mass1673.42
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]2OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1O
InChIInChI=1S/C102H192O16/c1-83(2)71-61-51-41-31-21-11-16-26-36-46-56-66-76-90(103)111-81-88-95(108)98(115-92(105)78-68-58-48-38-28-18-13-23-33-43-53-63-73-85(5)6)97(110)101(113-88)118-102-100(117-94(107)80-70-60-50-40-30-20-15-25-35-45-55-65-75-87(9)10)99(116-93(106)79-69-59-49-39-29-19-14-24-34-44-54-64-74-86(7)8)96(109)89(114-102)82-112-91(104)77-67-57-47-37-27-17-12-22-32-42-52-62-72-84(3)4/h83-89,95-102,108-110H,11-82H2,1-10H3/t88-,89-,95-,96-,97-,98+,99+,100-,101-,102-/m1/s1
InChIKeyADEMQFYURMXGEM-OGZIYGEVSA-N
XLogP27.94
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds84
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.64
LogP ≤ 527.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate 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 [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate (CID 131634604) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]2OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The InChIKey is ADEMQFYURMXGEM-OGZIYGEVSA-N. The full InChI is InChI=1S/C102H192O16/c1-83(2)71-61-51-41-31-21-11-16-26-36-46-56-66-76-90(103)111-81-88-95(108)98(115-92(105)78-68-58-48-38-28-18-13-23-33-43-53-63-73-85(5)6)97(110)101(113-88)118-102-100(117-94(107)80-70-60-50-40-30-20-15-25-35-45-55-65-75-87(9)10)99(116-93(106)79-69-59-49-39-29-19-14-24-34-44-54-64-74-86(7)8)96(109)89(114-102)82-112-91(104)77-67-57-47-37-27-17-12-22-32-42-52-62-72-84(3)4/h83-89,95-102,108-110H,11-82H2,1-10H3/t88-,89-,95-,96-,97-,98+,99+,100-,101-,102-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate has a molecular weight of 1674.64 g/mol, XLogP of 27.94, 84 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate is sourced from PubChem (CID 131634604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).