[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate

C37H58O13 — CID 162855402

IUPAC[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)C=CC=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@@H]3C[C@]1(O)C(=O)O3)O2
InChIInChI=1S/C37H58O13/c1-6-10-31(39)50-30-18-25-16-24(47-35-34(44-5)33(41)32(40)22(4)45-35)15-23(46-25)13-20(2)11-8-7-9-12-28-21(3)14-29(49-28)27(38)17-26-19-37(30,43)36(42)48-26/h7-9,11,20-30,32-35,38,40-41,43H,6,10,12-19H2,1-5H3/t20-,21+,22-,23+,24-,25+,26+,27+,28+,29+,30+,32+,33+,34+,35-,37+/m0/s1
InChIKeyXPUZQNDQEJOFMQ-HMLQMNEESA-N
MW710.86 g/mol
LogP2.64
Rot. Bonds6

About [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate

[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate (PubChem CID 162855402) has the molecular formula C37H58O13 and a molecular weight of 710.86 g/mol. Its IUPAC name is [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate.

Molecular Properties

Compound Name[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
PubChem CID162855402
Molecular FormulaC37H58O13
Molecular Weight710.86 g/mol
Exact Mass710.39
IUPAC Name[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)C=CC=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@@H]3C[C@]1(O)C(=O)O3)O2
InChIInChI=1S/C37H58O13/c1-6-10-31(39)50-30-18-25-16-24(47-35-34(44-5)33(41)32(40)22(4)45-35)15-23(46-25)13-20(2)11-8-7-9-12-28-21(3)14-29(49-28)27(38)17-26-19-37(30,43)36(42)48-26/h7-9,11,20-30,32-35,38,40-41,43H,6,10,12-19H2,1-5H3/t20-,21+,22-,23+,24-,25+,26+,27+,28+,29+,30+,32+,33+,34+,35-,37+/m0/s1
InChIKeyXPUZQNDQEJOFMQ-HMLQMNEESA-N
XLogP2.64
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
The IUPAC name of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate (CID 162855402) is [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate.
What is the SMILES notation for [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
The canonical SMILES for [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate is CCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)C=CC=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@@H]3C[C@]1(O)C(=O)O3)O2.
What is the InChIKey of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
The InChIKey is XPUZQNDQEJOFMQ-HMLQMNEESA-N. The full InChI is InChI=1S/C37H58O13/c1-6-10-31(39)50-30-18-25-16-24(47-35-34(44-5)33(41)32(40)22(4)45-35)15-23(46-25)13-20(2)11-8-7-9-12-28-21(3)14-29(49-28)27(38)17-26-19-37(30,43)36(42)48-26/h7-9,11,20-30,32-35,38,40-41,43H,6,10,12-19H2,1-5H3/t20-,21+,22-,23+,24-,25+,26+,27+,28+,29+,30+,32+,33+,34+,35-,37+/m0/s1.
What are the key properties of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate has a molecular weight of 710.86 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate is sourced from PubChem (CID 162855402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).