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

C36H28O15 — CID 162818069

IUPAC(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cccc31)c1cccc(O)c1C2=O
InChIInChI=1S/C36H28O15/c37-11-22-29(41)32(44)33(45)36(51-22)50-21-6-2-4-15-24(17-8-13(35(48)49)10-20(40)27(17)31(43)28(15)21)23-14-3-1-5-18(38)25(14)30(42)26-16(23)7-12(34(46)47)9-19(26)39/h1-10,22-24,29,32-33,36-41,44-45H,11H2,(H,46,47)(H,48,49)/t22-,23+,24-,29+,32+,33-,36+/m0/s1
InChIKeyYHKSYEBPEWYCJD-JPLVQAMKSA-N
MW700.61 g/mol
LogP1.43
Rot. Bonds6

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

(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid (PubChem CID 162818069) has the molecular formula C36H28O15 and a molecular weight of 700.61 g/mol. Its IUPAC name is (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid.

Molecular Properties

Compound Name(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
PubChem CID162818069
Molecular FormulaC36H28O15
Molecular Weight700.61 g/mol
Exact Mass700.14
IUPAC Name(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cccc31)c1cccc(O)c1C2=O
InChIInChI=1S/C36H28O15/c37-11-22-29(41)32(44)33(45)36(51-22)50-21-6-2-4-15-24(17-8-13(35(48)49)10-20(40)27(17)31(43)28(15)21)23-14-3-1-5-18(38)25(14)30(42)26-16(23)7-12(34(46)47)9-19(26)39/h1-10,22-24,29,32-33,36-41,44-45H,11H2,(H,46,47)(H,48,49)/t22-,23+,24-,29+,32+,33-,36+/m0/s1
InChIKeyYHKSYEBPEWYCJD-JPLVQAMKSA-N
XLogP1.43
TPSA268.81 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.61
LogP ≤ 51.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid with MolForge

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Related Compounds

(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818068
(9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162963310
4-hydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 11972449
(9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 46173830
9-[2-carboxy-4-oxalooxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162938008
(9S)-4,5-dihydroxy-10-oxo-9-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
CID 171115187
(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
4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162939651
10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid
CID 123989594
(9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 163015532
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 54600548

Frequently Asked Questions

What is the IUPAC name of (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid?
The IUPAC name of (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid (CID 162818069) is (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid.
What is the SMILES notation for (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid?
The canonical SMILES for (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cccc31)c1cccc(O)c1C2=O.
What is the InChIKey of (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid?
The InChIKey is YHKSYEBPEWYCJD-JPLVQAMKSA-N. The full InChI is InChI=1S/C36H28O15/c37-11-22-29(41)32(44)33(45)36(51-22)50-21-6-2-4-15-24(17-8-13(35(48)49)10-20(40)27(17)31(43)28(15)21)23-14-3-1-5-18(38)25(14)30(42)26-16(23)7-12(34(46)47)9-19(26)39/h1-10,22-24,29,32-33,36-41,44-45H,11H2,(H,46,47)(H,48,49)/t22-,23+,24-,29+,32+,33-,36+/m0/s1.
What are the key properties of (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid?
(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid has a molecular weight of 700.61 g/mol, XLogP of 1.43, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid is sourced from PubChem (CID 162818069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).