[5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate

C43H78O19S2 — CID 90756323

IUPAC[5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(OSOOO)C2OSOOO)OC(CO)C(O)C1OC(=O)C(C)=C[C@@H](C)C[C@@H](C)C[C@@H](C)CCC
InChIInChI=1S/C43H78O19S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-34(46)54-39-37(55-41(49)31(6)25-30(5)24-29(4)23-28(3)21-8-2)35(47)32(26-44)52-42(39)56-43-40(58-64-62-60-51)38(57-63-61-59-50)36(48)33(27-45)53-43/h25,28-30,32-33,35-40,42-45,47-48,50-51H,7-24,26-27H2,1-6H3/t28-,29-,30-,32?,33?,35?,36?,37?,38?,39?,40?,42?,43?/m0/s1
InChIKeyUDCFFOMHOHNCKK-XOBBUQLASA-N
MW963.21 g/mol
LogP7.64
Rot. Bonds36

About [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate

[5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate (PubChem CID 90756323) has the molecular formula C43H78O19S2 and a molecular weight of 963.21 g/mol. Its IUPAC name is [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate
PubChem CID90756323
Molecular FormulaC43H78O19S2
Molecular Weight963.21 g/mol
Exact Mass962.46
IUPAC Name[5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(OSOOO)C2OSOOO)OC(CO)C(O)C1OC(=O)C(C)=C[C@@H](C)C[C@@H](C)C[C@@H](C)CCC
InChIInChI=1S/C43H78O19S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-34(46)54-39-37(55-41(49)31(6)25-30(5)24-29(4)23-28(3)21-8-2)35(47)32(26-44)52-42(39)56-43-40(58-64-62-60-51)38(57-63-61-59-50)36(48)33(27-45)53-43/h25,28-30,32-33,35-40,42-45,47-48,50-51H,7-24,26-27H2,1-6H3/t28-,29-,30-,32?,33?,35?,36?,37?,38?,39?,40?,42?,43?/m0/s1
InChIKeyUDCFFOMHOHNCKK-XOBBUQLASA-N
XLogP7.64
TPSA257.05 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.21
LogP ≤ 57.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate with MolForge

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Related Compounds

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate
CID 59391705
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate
CID 25010401
sodium [(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-4-[(E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] sulfate
CID 24864118
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate
CID 25008093
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930744
[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930301
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 52930609
[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930627
[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52929867
[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930139
[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R)-5-hydroxy-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930776
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52929937

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate?
The IUPAC name of [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate (CID 90756323) is [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate.
What is the SMILES notation for [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate?
The canonical SMILES for [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(OSOOO)C2OSOOO)OC(CO)C(O)C1OC(=O)C(C)=C[C@@H](C)C[C@@H](C)C[C@@H](C)CCC.
What is the InChIKey of [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate?
The InChIKey is UDCFFOMHOHNCKK-XOBBUQLASA-N. The full InChI is InChI=1S/C43H78O19S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-34(46)54-39-37(55-41(49)31(6)25-30(5)24-29(4)23-28(3)21-8-2)35(47)32(26-44)52-42(39)56-43-40(58-64-62-60-51)38(57-63-61-59-50)36(48)33(27-45)53-43/h25,28-30,32-33,35-40,42-45,47-48,50-51H,7-24,26-27H2,1-6H3/t28-,29-,30-,32?,33?,35?,36?,37?,38?,39?,40?,42?,43?/m0/s1.
What are the key properties of [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate?
[5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate has a molecular weight of 963.21 g/mol, XLogP of 7.64, 36 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-3,4-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4S,6S,8S)-2,4,6,8-tetramethylundec-2-enoyl]oxyoxan-3-yl] hexadecanoate is sourced from PubChem (CID 90756323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).