[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate

C78H150O15 — CID 71546379

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](OC)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C78H150O15/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65(87-5)63(57-53-49-45-41-37-33-29-25-21-17-13-9-3)75(85)89-61-67-69(79)71(81)73(83)77(91-67)93-78-74(84)72(82)70(80)68(92-78)62-90-76(86)64(58-54-50-46-42-38-34-30-26-22-18-14-10-4)66(88-6)60-56-52-48-44-40-36-32-28-24-20-16-12-8-2/h63-74,77-84H,7-62H2,1-6H3/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,77-,78-/m1/s1
InChIKeyOFCNMFPNAAAIFK-WOIYVFRSSA-N
MW1328.04 g/mol
LogP18.11
Rot. Bonds66

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate (PubChem CID 71546379) has the molecular formula C78H150O15 and a molecular weight of 1328.04 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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
PubChem CID71546379
Molecular FormulaC78H150O15
Molecular Weight1328.04 g/mol
Exact Mass1327.10
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](OC)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C78H150O15/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65(87-5)63(57-53-49-45-41-37-33-29-25-21-17-13-9-3)75(85)89-61-67-69(79)71(81)73(83)77(91-67)93-78-74(84)72(82)70(80)68(92-78)62-90-76(86)64(58-54-50-46-42-38-34-30-26-22-18-14-10-4)66(88-6)60-56-52-48-44-40-36-32-28-24-20-16-12-8-2/h63-74,77-84H,7-62H2,1-6H3/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,77-,78-/m1/s1
InChIKeyOFCNMFPNAAAIFK-WOIYVFRSSA-N
XLogP18.11
TPSA220.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds66
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.04
LogP ≤ 518.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate with MolForge

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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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate (CID 71546379) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate.
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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate is CCCCCCCCCCCCCCC[C@@H](OC)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC)[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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate?
The InChIKey is OFCNMFPNAAAIFK-WOIYVFRSSA-N. The full InChI is InChI=1S/C78H150O15/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65(87-5)63(57-53-49-45-41-37-33-29-25-21-17-13-9-3)75(85)89-61-67-69(79)71(81)73(83)77(91-67)93-78-74(84)72(82)70(80)68(92-78)62-90-76(86)64(58-54-50-46-42-38-34-30-26-22-18-14-10-4)66(88-6)60-56-52-48-44-40-36-32-28-24-20-16-12-8-2/h63-74,77-84H,7-62H2,1-6H3/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,77-,78-/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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate has a molecular weight of 1328.04 g/mol, XLogP of 18.11, 66 rotatable bonds, 6 hydrogen bond donors, and 15 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-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate is sourced from PubChem (CID 71546379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).