[(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,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 155813628

About [(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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 155813628) has the molecular formula C37H58O13 and a molecular weight of 710.86 g/mol. Its IUPAC name is [(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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: 155813628
• Molecular Formula: C37H58O13
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.39
• IUPAC Name: [(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,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
• SMILES: 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=C/C=C\C[C@@H]3O[C@@H](C[C@@H]3C)[C@@H](O)C[C@H]3C[C@@]1(O)C(=O)O3)O2
• InChI: 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/b9-7-,11-8+/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,34+,35-,37-/m0/s1
• InChIKey: XPUZQNDQEJOFMQ-QPRXPOIQSA-N
• XLogP: 2.64
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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 155813628) is [(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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=C/C=C\C[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,4S,7S,9S,10S,12S,13S,15Z,17E,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-QPRXPOIQSA-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/b9-7-,11-8+/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,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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,4S,7S,9S,10S,12S,13S,15Z,17E,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 155813628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).