[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate

C76H146O13 — CID 46194134

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C76H146O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73(83)85-61-65-67(77)69(79)71(81)75(87-65)89-76-72(82)70(80)68(78)66(88-76)62-86-74(84)64(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h63-72,75-82H,5-62H2,1-4H3/t65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
InChIKeyQMIZIWXCPJECCY-HSSDRQEHSA-N
MW1267.99 g/mol
LogP18.86
Rot. Bonds64

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate (PubChem CID 46194134) has the molecular formula C76H146O13 and a molecular weight of 1267.99 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate
PubChem CID46194134
Molecular FormulaC76H146O13
Molecular Weight1267.99 g/mol
Exact Mass1267.08
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C76H146O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73(83)85-61-65-67(77)69(79)71(81)75(87-65)89-76-72(82)70(80)68(78)66(88-76)62-86-74(84)64(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h63-72,75-82H,5-62H2,1-4H3/t65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
InChIKeyQMIZIWXCPJECCY-HSSDRQEHSA-N
XLogP18.86
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds64
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001267.99
LogP ≤ 518.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate 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,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate (CID 46194134) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate?
The InChIKey is QMIZIWXCPJECCY-HSSDRQEHSA-N. The full InChI is InChI=1S/C76H146O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)73(83)85-61-65-67(77)69(79)71(81)75(87-65)89-76-72(82)70(80)68(78)66(88-76)62-86-74(84)64(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h63-72,75-82H,5-62H2,1-4H3/t65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate has a molecular weight of 1267.99 g/mol, XLogP of 18.86, 64 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate is sourced from PubChem (CID 46194134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).