[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate

C46H76O22 — CID 10819766

IUPAC[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)39(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-40(64-29(9)50)33(54)36(23(3)59-45)61-26(6)47/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-/m0/s1
InChIKeyJLTALSFPXMQNFS-GMGPAFBGSA-N
MW981.09 g/mol
LogP2.16
Rot. Bonds23

About [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 10819766) has the molecular formula C46H76O22 and a molecular weight of 981.09 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID10819766
Molecular FormulaC46H76O22
Molecular Weight981.09 g/mol
Exact Mass980.48
IUPAC Name[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
SMILESCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)39(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-40(64-29(9)50)33(54)36(23(3)59-45)61-26(6)47/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-/m0/s1
InChIKeyJLTALSFPXMQNFS-GMGPAFBGSA-N
XLogP2.16
TPSA286.26 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.09
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate (CID 10819766) is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate is CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is JLTALSFPXMQNFS-GMGPAFBGSA-N. The full InChI is InChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)39(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-40(64-29(9)50)33(54)36(23(3)59-45)61-26(6)47/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 981.09 g/mol, XLogP of 2.16, 23 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10819766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).