[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate

C58H110O13 — CID 46195804

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCC)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C58H110O13/c1-5-9-13-17-21-25-29-33-37-45(38-34-30-26-22-18-14-10-6-2)41-49(59)67-43-47-51(61)53(63)55(65)57(69-47)71-58-56(66)54(64)52(62)48(70-58)44-68-50(60)42-46(39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h45-48,51-58,61-66H,5-44H2,1-4H3/t47-,48-,51-,52-,53+,54+,55-,56-,57-,58-/m1/s1
InChIKeyBKAQLAYNQPNFPP-RQQDWODESA-N
MW1015.50 g/mol
LogP11.84
Rot. Bonds46

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate (PubChem CID 46195804) has the molecular formula C58H110O13 and a molecular weight of 1015.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate
PubChem CID46195804
Molecular FormulaC58H110O13
Molecular Weight1015.50 g/mol
Exact Mass1014.79
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCC)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C58H110O13/c1-5-9-13-17-21-25-29-33-37-45(38-34-30-26-22-18-14-10-6-2)41-49(59)67-43-47-51(61)53(63)55(65)57(69-47)71-58-56(66)54(64)52(62)48(70-58)44-68-50(60)42-46(39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h45-48,51-58,61-66H,5-44H2,1-4H3/t47-,48-,51-,52-,53+,54+,55-,56-,57-,58-/m1/s1
InChIKeyBKAQLAYNQPNFPP-RQQDWODESA-N
XLogP11.84
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.50
LogP ≤ 511.84
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)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate 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)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate (CID 46195804) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate is CCCCCCCCCCC(CCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCC)CCCCCCCCCC)[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)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate?
The InChIKey is BKAQLAYNQPNFPP-RQQDWODESA-N. The full InChI is InChI=1S/C58H110O13/c1-5-9-13-17-21-25-29-33-37-45(38-34-30-26-22-18-14-10-6-2)41-49(59)67-43-47-51(61)53(63)55(65)57(69-47)71-58-56(66)54(64)52(62)48(70-58)44-68-50(60)42-46(39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h45-48,51-58,61-66H,5-44H2,1-4H3/t47-,48-,51-,52-,53+,54+,55-,56-,57-,58-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate?
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate has a molecular weight of 1015.50 g/mol, XLogP of 11.84, 46 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)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate is sourced from PubChem (CID 46195804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).