[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate

C40H62O14 — CID 10898006

IUPAC[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-34(46)37(35(50-29(8)42)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)36(51-30(9)43)33(45)27(6)49-40/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33-,34+,35+,36+,37+,38+,39+,40-/m0/s1
InChIKeyXKNKITHFLRUKKY-XRLHIHFASA-N
MW766.92 g/mol
LogP5.08
Rot. Bonds19

About [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate (PubChem CID 10898006) has the molecular formula C40H62O14 and a molecular weight of 766.92 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate
PubChem CID10898006
Molecular FormulaC40H62O14
Molecular Weight766.92 g/mol
Exact Mass766.41
IUPAC Name[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-34(46)37(35(50-29(8)42)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)36(51-30(9)43)33(45)27(6)49-40/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33-,34+,35+,36+,37+,38+,39+,40-/m0/s1
InChIKeyXKNKITHFLRUKKY-XRLHIHFASA-N
XLogP5.08
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate (CID 10898006) is [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate?
The InChIKey is XKNKITHFLRUKKY-XRLHIHFASA-N. The full InChI is InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-34(46)37(35(50-29(8)42)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)36(51-30(9)43)33(45)27(6)49-40/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33-,34+,35+,36+,37+,38+,39+,40-/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate has a molecular weight of 766.92 g/mol, XLogP of 5.08, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10898006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).