(9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid

C43H42O18 — CID 122648401

About (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid

(9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid (PubChem CID 122648401) has the molecular formula C43H42O18 and a molecular weight of 846.79 g/mol. Its IUPAC name is (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid
• PubChem CID: 122648401
• Molecular Formula: C43H42O18
• Molecular Weight: 846.79 g/mol
• Exact Mass: 846.24
• IUPAC Name: (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid
• SMILES: O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4O)cccc31)c1cccc(O[C@@H]3CC(CO)[C@@H](O)C(O)[C@@H]3O)c1C2=O
• InChI: InChI=1S/C43H42O18/c44-12-15-7-20-28(18-4-2-6-25(33(18)37(52)30(20)22(47)8-15)60-43-41(56)40(55)36(51)27(14-46)61-43)29-19-3-1-5-24(59-26-11-17(13-45)34(49)39(54)35(26)50)32(19)38(53)31-21(29)9-16(42(57)58)10-23(31)48/h1-10,17,26-29,34-36,39-41,43-51,54-56H,11-14H2,(H,57,58)/t17?,26-,27?,28-,29-,34-,35-,36-,39?,40?,41+,43-/m1/s1
• InChIKey: INPILIOPJDFOLZ-PCGOMJINSA-N
• XLogP: -0.64
• TPSA: 321.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.79
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid?

The IUPAC name of (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid (CID 122648401) is (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid.

What is the SMILES notation for (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid?

The canonical SMILES for (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4OC(CO)[C@@H](O)C(O)[C@@H]4O)cccc31)c1cccc(O[C@@H]3CC(CO)[C@@H](O)C(O)[C@@H]3O)c1C2=O.

What is the InChIKey of (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid?

The InChIKey is INPILIOPJDFOLZ-PCGOMJINSA-N. The full InChI is InChI=1S/C43H42O18/c44-12-15-7-20-28(18-4-2-6-25(33(18)37(52)30(20)22(47)8-15)60-43-41(56)40(55)36(51)27(14-46)61-43)29-19-3-1-5-24(59-26-11-17(13-45)34(49)39(54)35(26)50)32(19)38(53)31-21(29)9-16(42(57)58)10-23(31)48/h1-10,17,26-29,34-36,39-41,43-51,54-56H,11-14H2,(H,57,58)/t17?,26-,27?,28-,29-,34-,35-,36-,39?,40?,41+,43-/m1/s1.

What are the key properties of (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid?

(9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid has a molecular weight of 846.79 g/mol, XLogP of -0.64, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(1R,2S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-9H-anthracene-2-carboxylic acid is sourced from PubChem (CID 122648401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).