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

C84H158O15 — CID 87312496

IUPAC[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C84H158O15/c1-67(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(86)93-66-72-80(96-74(87)62-54-46-38-30-22-14-10-18-26-34-42-50-58-68(3)4)81(97-75(88)63-55-47-39-31-23-15-11-19-27-35-43-51-59-69(5)6)79(92)83(95-72)99-84-82(78(91)77(90)71(65-85)94-84)98-76(89)64-56-48-40-32-24-16-12-20-28-36-44-52-60-70(7)8/h67-72,77-85,90-92H,9-66H2,1-8H3/t71-,72-,77-,78+,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyIDPLUIFATFCKTA-RHYXHAONSA-N
MW1408.17 g/mol
LogP21.28
Rot. Bonds68

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

[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate (PubChem CID 87312496) has the molecular formula C84H158O15 and a molecular weight of 1408.17 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
PubChem CID87312496
Molecular FormulaC84H158O15
Molecular Weight1408.17 g/mol
Exact Mass1407.16
IUPAC Name[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C84H158O15/c1-67(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(86)93-66-72-80(96-74(87)62-54-46-38-30-22-14-10-18-26-34-42-50-58-68(3)4)81(97-75(88)63-55-47-39-31-23-15-11-19-27-35-43-51-59-69(5)6)79(92)83(95-72)99-84-82(78(91)77(90)71(65-85)94-84)98-76(89)64-56-48-40-32-24-16-12-20-28-36-44-52-60-70(7)8/h67-72,77-85,90-92H,9-66H2,1-8H3/t71-,72-,77-,78+,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyIDPLUIFATFCKTA-RHYXHAONSA-N
XLogP21.28
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds68
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,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate
CID 75368749
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
CID 163062677
[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11607362
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-[2-hydroxy-3-(12-methyltetradecanoyloxy)propoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 12-methyltetradecanoate
CID 10123655
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
CID 163055661
[(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl hexanoate
CID 11170196
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate (CID 87312496) is [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(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](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CCCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
The InChIKey is IDPLUIFATFCKTA-RHYXHAONSA-N. The full InChI is InChI=1S/C84H158O15/c1-67(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(86)93-66-72-80(96-74(87)62-54-46-38-30-22-14-10-18-26-34-42-50-58-68(3)4)81(97-75(88)63-55-47-39-31-23-15-11-19-27-35-43-51-59-69(5)6)79(92)83(95-72)99-84-82(78(91)77(90)71(65-85)94-84)98-76(89)64-56-48-40-32-24-16-12-20-28-36-44-52-60-70(7)8/h67-72,77-85,90-92H,9-66H2,1-8H3/t71-,72-,77-,78+,79-,80-,81-,82-,83-,84-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate?
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate has a molecular weight of 1408.17 g/mol, XLogP of 21.28, 68 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate is sourced from PubChem (CID 87312496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).