(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

C37H42O14 — CID 102081860

About (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (PubChem CID 102081860) has the molecular formula C37H42O14 and a molecular weight of 710.73 g/mol. Its IUPAC name is (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
• PubChem CID: 102081860
• Molecular Formula: C37H42O14
• Molecular Weight: 710.73 g/mol
• Exact Mass: 710.26
• IUPAC Name: (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
• SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)O[C@@H]3C)O[C@H]2C)C=CC1=O
• InChI: InChI=1S/C37H42O14/c1-16-23(38)9-11-28(48-16)50-25-10-12-29(49-17(25)2)51-36-18(3)47-26(13-24(36)39)20-7-8-22-31(33(20)43)35(45)21-6-5-19(32(42)30(21)34(22)44)14-37(4,46)15-27(40)41/h5-9,11,16-18,24-26,28-29,36,39,42-43,46H,10,12-15H2,1-4H3,(H,40,41)/t16-,17-,18+,24+,25-,26+,28-,29-,36+,37+/m0/s1
• InChIKey: OTJVABIXNWZBQE-SRLSEHIVSA-N
• XLogP: 3.02
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The IUPAC name of (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (CID 102081860) is (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

What is the SMILES notation for (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The canonical SMILES for (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)O[C@@H]3C)O[C@H]2C)C=CC1=O.

What is the InChIKey of (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The InChIKey is OTJVABIXNWZBQE-SRLSEHIVSA-N. The full InChI is InChI=1S/C37H42O14/c1-16-23(38)9-11-28(48-16)50-25-10-12-29(49-17(25)2)51-36-18(3)47-26(13-24(36)39)20-7-8-22-31(33(20)43)35(45)21-6-5-19(32(42)30(21)34(22)44)14-37(4,46)15-27(40)41/h5-9,11,16-18,24-26,28-29,36,39,42-43,46H,10,12-15H2,1-4H3,(H,40,41)/t16-,17-,18+,24+,25-,26+,28-,29-,36+,37+/m0/s1.

What are the key properties of (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 710.73 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 102081860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).