[(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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

C44H60O17 — CID 11205204

IUPAC[(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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)CCCCC[C@H](OC(C)=O)C(=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/C44H60O17/c1-7-15-30-18-13-10-14-19-32(55-27(5)45)31(47)21-23-34(48)53-24-33-39(59-35(49)22-20-29-16-11-9-12-17-29)40(60-42(52)25(3)8-2)37(51)43(58-33)61-41-36(50)38(56-28(6)46)26(4)54-44(41)57-30/h8-9,11-12,16-17,20,22,26,30,32-33,36-41,43-44,50-51H,7,10,13-15,18-19,21,23-24H2,1-6H3/b22-20+,25-8+/t26-,30+,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1
InChIKeyRGCFRCYTLQGODZ-JRKLWBHCSA-N
MW860.95 g/mol
LogP3.97
Rot. Bonds9

About [(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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 11205204) has the molecular formula C44H60O17 and a molecular weight of 860.95 g/mol. Its IUPAC name is [(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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 CID11205204
Molecular FormulaC44H60O17
Molecular Weight860.95 g/mol
Exact Mass860.38
IUPAC Name[(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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)CCCCC[C@H](OC(C)=O)C(=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/C44H60O17/c1-7-15-30-18-13-10-14-19-32(55-27(5)45)31(47)21-23-34(48)53-24-33-39(59-35(49)22-20-29-16-11-9-12-17-29)40(60-42(52)25(3)8-2)37(51)43(58-33)61-41-36(50)38(56-28(6)46)26(4)54-44(41)57-30/h8-9,11-12,16-17,20,22,26,30,32-33,36-41,43-44,50-51H,7,10,13-15,18-19,21,23-24H2,1-6H3/b22-20+,25-8+/t26-,30+,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1
InChIKeyRGCFRCYTLQGODZ-JRKLWBHCSA-N
XLogP3.97
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.95
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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 11205204) is [(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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)CCCCC[C@H](OC(C)=O)C(=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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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 RGCFRCYTLQGODZ-JRKLWBHCSA-N. The full InChI is InChI=1S/C44H60O17/c1-7-15-30-18-13-10-14-19-32(55-27(5)45)31(47)21-23-34(48)53-24-33-39(59-35(49)22-20-29-16-11-9-12-17-29)40(60-42(52)25(3)8-2)37(51)43(58-33)61-41-36(50)38(56-28(6)46)26(4)54-44(41)57-30/h8-9,11-12,16-17,20,22,26,30,32-33,36-41,43-44,50-51H,7,10,13-15,18-19,21,23-24H2,1-6H3/b22-20+,25-8+/t26-,30+,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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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 860.95 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5,16-diacetyloxy-4,26-dihydroxy-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 11205204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).