[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate

C71H114O25 — CID 44563513

IUPAC[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C71H114O25/c1-10-13-15-16-19-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(94-68-57(81)61(59(44(8)85-68)92-66(82)40(4)12-3)89-50(74)39-38-46-32-27-25-28-33-46)45(9)87-71(65)93-58-43(7)86-70-63(56(58)80)90-48(72)36-30-24-21-18-17-20-22-29-35-47(34-26-14-11-2)88-69-62(95-70)54(78)52(76)42(6)84-69/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t40-,41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62+,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1
InChIKeySELYTHHWBSVTJM-JCDQDTSXSA-N
MW1367.67 g/mol
LogP7.20
Rot. Bonds25

About [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate (PubChem CID 44563513) has the molecular formula C71H114O25 and a molecular weight of 1367.67 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
PubChem CID44563513
Molecular FormulaC71H114O25
Molecular Weight1367.67 g/mol
Exact Mass1366.76
IUPAC Name[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C71H114O25/c1-10-13-15-16-19-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(94-68-57(81)61(59(44(8)85-68)92-66(82)40(4)12-3)89-50(74)39-38-46-32-27-25-28-33-46)45(9)87-71(65)93-58-43(7)86-70-63(56(58)80)90-48(72)36-30-24-21-18-17-20-22-29-35-47(34-26-14-11-2)88-69-62(95-70)54(78)52(76)42(6)84-69/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t40-,41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62+,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1
InChIKeySELYTHHWBSVTJM-JCDQDTSXSA-N
XLogP7.20
TPSA339.11 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.67
LogP ≤ 57.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate (CID 44563513) is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate?
The InChIKey is SELYTHHWBSVTJM-JCDQDTSXSA-N. The full InChI is InChI=1S/C71H114O25/c1-10-13-15-16-19-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(94-68-57(81)61(59(44(8)85-68)92-66(82)40(4)12-3)89-50(74)39-38-46-32-27-25-28-33-46)45(9)87-71(65)93-58-43(7)86-70-63(56(58)80)90-48(72)36-30-24-21-18-17-20-22-29-35-47(34-26-14-11-2)88-69-62(95-70)54(78)52(76)42(6)84-69/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t40-,41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62+,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate?
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate has a molecular weight of 1367.67 g/mol, XLogP of 7.20, 25 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,21S,23R,25R,26R,27S)-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-21-pentyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate is sourced from PubChem (CID 44563513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).