[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate

C40H56O14 — CID 11285692

IUPAC[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](O)[C@@H]3O
InChIInChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3/b21-19+,24-6+/t25-,28+,29-,32+,33+,34-,35-,36-,37-,39+,40+/m1/s1
InChIKeyJMFPDJPZDSGILZ-PRDJDGSESA-N
MW760.87 g/mol
LogP3.86
Rot. Bonds7

About [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate

[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate (PubChem CID 11285692) has the molecular formula C40H56O14 and a molecular weight of 760.87 g/mol. Its IUPAC name is [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
PubChem CID11285692
Molecular FormulaC40H56O14
Molecular Weight760.87 g/mol
Exact Mass760.37
IUPAC Name[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](O)[C@@H]3O
InChIInChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3/b21-19+,24-6+/t25-,28+,29-,32+,33+,34-,35-,36-,37-,39+,40+/m1/s1
InChIKeyJMFPDJPZDSGILZ-PRDJDGSESA-N
XLogP3.86
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate (CID 11285692) is [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](O)[C@@H]3O.
What is the InChIKey of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The InChIKey is JMFPDJPZDSGILZ-PRDJDGSESA-N. The full InChI is InChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3/b21-19+,24-6+/t25-,28+,29-,32+,33+,34-,35-,36-,37-,39+,40+/m1/s1.
What are the key properties of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate has a molecular weight of 760.87 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 11285692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).