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

C84H158O15 — CID 138059640

IUPAC[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCC(C)C)(O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C84H158O15/c1-68(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-74(85)93-65-72-78(89)81(97-77(88)64-56-48-40-32-24-16-12-20-28-36-44-52-60-71(7)8)80(91)83(96-72)99-84(67-95-76(87)63-55-47-39-31-23-15-11-19-27-35-43-51-59-70(5)6)82(92)79(90)73(98-84)66-94-75(86)62-54-46-38-30-22-14-10-18-26-34-42-50-58-69(3)4/h68-73,78-83,89-92H,9-67H2,1-8H3/t72-,73-,78-,79-,80-,81+,82+,83-,84+/m1/s1
InChIKeyHOQCVZHXKCEGTC-CPNOTHRPSA-N
MW1408.17 g/mol
LogP21.28
Rot. Bonds69

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

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate (PubChem CID 138059640) has the molecular formula C84H158O15 and a molecular weight of 1408.17 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
PubChem CID138059640
Molecular FormulaC84H158O15
Molecular Weight1408.17 g/mol
Exact Mass1407.16
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCC(C)C)(O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C84H158O15/c1-68(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-74(85)93-65-72-78(89)81(97-77(88)64-56-48-40-32-24-16-12-20-28-36-44-52-60-71(7)8)80(91)83(96-72)99-84(67-95-76(87)63-55-47-39-31-23-15-11-19-27-35-43-51-59-70(5)6)82(92)79(90)73(98-84)66-94-75(86)62-54-46-38-30-22-14-10-18-26-34-42-50-58-69(3)4/h68-73,78-83,89-92H,9-67H2,1-8H3/t72-,73-,78-,79-,80-,81+,82+,83-,84+/m1/s1
InChIKeyHOQCVZHXKCEGTC-CPNOTHRPSA-N
XLogP21.28
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds69
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.17
LogP ≤ 521.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate (CID 138059640) is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCC(C)C)(O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The InChIKey is HOQCVZHXKCEGTC-CPNOTHRPSA-N. The full InChI is InChI=1S/C84H158O15/c1-68(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-74(85)93-65-72-78(89)81(97-77(88)64-56-48-40-32-24-16-12-20-28-36-44-52-60-71(7)8)80(91)83(96-72)99-84(67-95-76(87)63-55-47-39-31-23-15-11-19-27-35-43-51-59-70(5)6)82(92)79(90)73(98-84)66-94-75(86)62-54-46-38-30-22-14-10-18-26-34-42-50-58-69(3)4/h68-73,78-83,89-92H,9-67H2,1-8H3/t72-,73-,78-,79-,80-,81+,82+,83-,84+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate has a molecular weight of 1408.17 g/mol, XLogP of 21.28, 69 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate is sourced from PubChem (CID 138059640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).