4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid

C38H50O18 — CID 70807432

About 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 70807432) has the molecular formula C38H50O18 and a molecular weight of 794.80 g/mol. Its IUPAC name is 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 70807432
• Molecular Formula: C38H50O18
• Molecular Weight: 794.80 g/mol
• Exact Mass: 794.30
• IUPAC Name: 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CO[C@@H]1C(=O)c2c(cc3cc(O[C@H]4CC(O[C@H]5CC(O)[C@H](O)C(C)O5)[C@H](O)C(C)O4)c(C)c(O)c3c2O)C[C@H]1[C@H](OC)C(=O)[C@@H](O)[C@@H](C)OC(=O)CCC(=O)O
• InChI: InChI=1S/C38H50O18/c1-14-22(55-27-13-23(32(45)16(3)54-27)56-26-12-21(39)31(44)15(2)53-26)11-19-9-18-10-20(37(50-5)35(48)29(18)34(47)28(19)30(14)43)38(51-6)36(49)33(46)17(4)52-25(42)8-7-24(40)41/h9,11,15-17,20-21,23,26-27,31-33,37-39,43-47H,7-8,10,12-13H2,1-6H3,(H,40,41)/t15?,16?,17-,20-,21?,23?,26+,27+,31-,32-,33+,37+,38+/m1/s1
• InChIKey: JZVNQWSYOUDABO-STEZODKKSA-N
• XLogP: 0.79
• TPSA: 274.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.80
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid (CID 70807432) is 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid is CO[C@@H]1C(=O)c2c(cc3cc(O[C@H]4CC(O[C@H]5CC(O)[C@H](O)C(C)O5)[C@H](O)C(C)O4)c(C)c(O)c3c2O)C[C@H]1[C@H](OC)C(=O)[C@@H](O)[C@@H](C)OC(=O)CCC(=O)O.

What is the InChIKey of 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is JZVNQWSYOUDABO-STEZODKKSA-N. The full InChI is InChI=1S/C38H50O18/c1-14-22(55-27-13-23(32(45)16(3)54-27)56-26-12-21(39)31(44)15(2)53-26)11-19-9-18-10-20(37(50-5)35(48)29(18)34(47)28(19)30(14)43)38(51-6)36(49)33(46)17(4)52-25(42)8-7-24(40)41/h9,11,15-17,20-21,23,26-27,31-33,37-39,43-47H,7-8,10,12-13H2,1-6H3,(H,40,41)/t15?,16?,17-,20-,21?,23?,26+,27+,31-,32-,33+,37+,38+/m1/s1.

What are the key properties of 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid?

4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 794.80 g/mol, XLogP of 0.79, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,5S)-5-[(2R,3S)-7-[(2S,5R)-4-[(2S,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-methoxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 70807432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).