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

C44H62O15 — CID 25258999

IUPAC[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C44H62O15/c1-6-8-12-20-32-21-16-10-9-15-19-31(46)23-25-34(47)52-26-33-39(57-35(48)24-22-30-17-13-11-14-18-30)40(58-42(51)27(3)7-2)37(50)43(56-33)59-41-36(49)38(54-29(5)45)28(4)53-44(41)55-32/h7,11,13-14,17-18,22,24,28,32-33,36-41,43-44,49-50H,6,8-10,12,15-16,19-21,23,25-26H2,1-5H3/b24-22+,27-7+/t28-,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1
InChIKeyMNCQJKBLIYSVOV-OLIVZKOESA-N
MW830.96 g/mol
LogP5.21
Rot. Bonds10

About [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate (PubChem CID 25258999) has the molecular formula C44H62O15 and a molecular weight of 830.96 g/mol. Its IUPAC name is [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
PubChem CID25258999
Molecular FormulaC44H62O15
Molecular Weight830.96 g/mol
Exact Mass830.41
IUPAC Name[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C44H62O15/c1-6-8-12-20-32-21-16-10-9-15-19-31(46)23-25-34(47)52-26-33-39(57-35(48)24-22-30-17-13-11-14-18-30)40(58-42(51)27(3)7-2)37(50)43(56-33)59-41-36(49)38(54-29(5)45)28(4)53-44(41)55-32/h7,11,13-14,17-18,22,24,28,32-33,36-41,43-44,49-50H,6,8-10,12,15-16,19-21,23,25-26H2,1-5H3/b24-22+,27-7+/t28-,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1
InChIKeyMNCQJKBLIYSVOV-OLIVZKOESA-N
XLogP5.21
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.96
LogP ≤ 55.21
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate (CID 25258999) is [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O.
What is the InChIKey of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate?
The InChIKey is MNCQJKBLIYSVOV-OLIVZKOESA-N. The full InChI is InChI=1S/C44H62O15/c1-6-8-12-20-32-21-16-10-9-15-19-31(46)23-25-34(47)52-26-33-39(57-35(48)24-22-30-17-13-11-14-18-30)40(58-42(51)27(3)7-2)37(50)43(56-33)59-41-36(49)38(54-29(5)45)28(4)53-44(41)55-32/h7,11,13-14,17-18,22,24,28,32-33,36-41,43-44,49-50H,6,8-10,12,15-16,19-21,23,25-26H2,1-5H3/b24-22+,27-7+/t28-,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1.
What are the key properties of [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-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)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate has a molecular weight of 830.96 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 25258999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).