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

C48H78O23 — CID 10557977

IUPAC[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-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](OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C48H78O23/c1-12-13-14-15-16-17-18-19-20-21-22-58-45-34(56)33(55)36(23(2)59-45)69-46-35(57)40(37(24(3)60-46)63-27(6)49)70-47-44(68-32(11)54)42(39(26(5)61-47)65-29(8)51)71-48-43(67-31(10)53)41(66-30(9)52)38(25(4)62-48)64-28(7)50/h23-26,33-48,55-57H,12-22H2,1-11H3/t23-,24-,25-,26-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-/m0/s1
InChIKeySATJSENDFLNNKT-LWNPZZIRSA-N
MW1023.13 g/mol
LogP2.73
Rot. Bonds24

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

[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 10557977) has the molecular formula C48H78O23 and a molecular weight of 1023.13 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID10557977
Molecular FormulaC48H78O23
Molecular Weight1023.13 g/mol
Exact Mass1022.49
IUPAC Name[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-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](OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C48H78O23/c1-12-13-14-15-16-17-18-19-20-21-22-58-45-34(56)33(55)36(23(2)59-45)69-46-35(57)40(37(24(3)60-46)63-27(6)49)70-47-44(68-32(11)54)42(39(26(5)61-47)65-29(8)51)71-48-43(67-31(10)53)41(66-30(9)52)38(25(4)62-48)64-28(7)50/h23-26,33-48,55-57H,12-22H2,1-11H3/t23-,24-,25-,26-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-/m0/s1
InChIKeySATJSENDFLNNKT-LWNPZZIRSA-N
XLogP2.73
TPSA292.33 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.13
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (CID 10557977) is [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-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](OC(C)=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,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is SATJSENDFLNNKT-LWNPZZIRSA-N. The full InChI is InChI=1S/C48H78O23/c1-12-13-14-15-16-17-18-19-20-21-22-58-45-34(56)33(55)36(23(2)59-45)69-46-35(57)40(37(24(3)60-46)63-27(6)49)70-47-44(68-32(11)54)42(39(26(5)61-47)65-29(8)51)71-48-43(67-31(10)53)41(66-30(9)52)38(25(4)62-48)64-28(7)50/h23-26,33-48,55-57H,12-22H2,1-11H3/t23-,24-,25-,26-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 1023.13 g/mol, XLogP of 2.73, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10557977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).