[(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C38H64O15 — CID 11643460

IUPAC[(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C38H64O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-45-37-35(33(49-27(5)41)31(44)30(52-37)23-46-25(3)39)53-38-36(51-29(7)43)34(50-28(6)42)32(24(2)47-38)48-26(4)40/h24,30-38,44H,8-23H2,1-7H3/t24-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1
InChIKeyAFCYSALJDKMKHH-XCAUGBJKSA-N
MW760.91 g/mol
LogP4.99
Rot. Bonds24

About [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11643460) has the molecular formula C38H64O15 and a molecular weight of 760.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID11643460
Molecular FormulaC38H64O15
Molecular Weight760.91 g/mol
Exact Mass760.42
IUPAC Name[(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C38H64O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-45-37-35(33(49-27(5)41)31(44)30(52-37)23-46-25(3)39)53-38-36(51-29(7)43)34(50-28(6)42)32(24(2)47-38)48-26(4)40/h24,30-38,44H,8-23H2,1-7H3/t24-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1
InChIKeyAFCYSALJDKMKHH-XCAUGBJKSA-N
XLogP4.99
TPSA188.65 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
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,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 11643460) is [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is AFCYSALJDKMKHH-XCAUGBJKSA-N. The full InChI is InChI=1S/C38H64O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-45-37-35(33(49-27(5)41)31(44)30(52-37)23-46-25(3)39)53-38-36(51-29(7)43)34(50-28(6)42)32(24(2)47-38)48-26(4)40/h24,30-38,44H,8-23H2,1-7H3/t24-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 760.91 g/mol, XLogP of 4.99, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4-acetyloxy-6-hexadecoxy-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11643460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).