[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate

C74H108O42 — CID 3081909

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C74H108O42/c1-18-19-20-21-22-23-24-25-26-27-28-91-70-65(103-45(13)86)61(56(98-40(8)81)50(108-70)29-92-34(2)75)113-72-67(105-47(15)88)63(58(100-42(10)83)52(110-72)31-94-36(4)77)115-74-69(107-49(17)90)64(59(101-43(11)84)54(112-74)33-96-38(6)79)116-73-68(106-48(16)89)62(57(99-41(9)82)53(111-73)32-95-37(5)78)114-71-66(104-46(14)87)60(102-44(12)85)55(97-39(7)80)51(109-71)30-93-35(3)76/h50-74H,18-33H2,1-17H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+/m1/s1
InChIKeyNWAPCYCMPJBSJV-OTUNSULMSA-N
MW1669.64 g/mol
LogP2.15
Rot. Bonds41

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate (PubChem CID 3081909) has the molecular formula C74H108O42 and a molecular weight of 1669.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate
PubChem CID3081909
Molecular FormulaC74H108O42
Molecular Weight1669.64 g/mol
Exact Mass1668.63
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C74H108O42/c1-18-19-20-21-22-23-24-25-26-27-28-91-70-65(103-45(13)86)61(56(98-40(8)81)50(108-70)29-92-34(2)75)113-72-67(105-47(15)88)63(58(100-42(10)83)52(110-72)31-94-36(4)77)115-74-69(107-49(17)90)64(59(101-43(11)84)54(112-74)33-96-38(6)79)116-73-68(106-48(16)89)62(57(99-41(9)82)53(111-73)32-95-37(5)78)114-71-66(104-46(14)87)60(102-44(12)85)55(97-39(7)80)51(109-71)30-93-35(3)76/h50-74H,18-33H2,1-17H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+/m1/s1
InChIKeyNWAPCYCMPJBSJV-OTUNSULMSA-N
XLogP2.15
TPSA513.10 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds41
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001669.64
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate (CID 3081909) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate?
The InChIKey is NWAPCYCMPJBSJV-OTUNSULMSA-N. The full InChI is InChI=1S/C74H108O42/c1-18-19-20-21-22-23-24-25-26-27-28-91-70-65(103-45(13)86)61(56(98-40(8)81)50(108-70)29-92-34(2)75)113-72-67(105-47(15)88)63(58(100-42(10)83)52(110-72)31-94-36(4)77)115-74-69(107-49(17)90)64(59(101-43(11)84)54(112-74)33-96-38(6)79)116-73-68(106-48(16)89)62(57(99-41(9)82)53(111-73)32-95-37(5)78)114-71-66(104-46(14)87)60(102-44(12)85)55(97-39(7)80)51(109-71)30-93-35(3)76/h50-74H,18-33H2,1-17H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate has a molecular weight of 1669.64 g/mol, XLogP of 2.15, 41 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-dodecoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 3081909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).