(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

C27H30O16 — CID 163015532

IUPAC(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
SMILESO=C(O)c1cc(O)c2c(c1)[C@](O)([C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIInChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)/t13-,14-,17+,18-,20-,21-,22+,23+,24-,26-,27-/m0/s1
InChIKeyOJZWDOKDQBCANR-RJPGTERLSA-N
MW610.52 g/mol
LogP-4.11
Rot. Bonds6

About (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

(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 (PubChem CID 163015532) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163015532
Molecular FormulaC27H30O16
Molecular Weight610.52 g/mol
Exact Mass610.15
IUPAC Name(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
SMILESO=C(O)c1cc(O)c2c(c1)[C@](O)([C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIInChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)/t13-,14-,17+,18-,20-,21-,22+,23+,24-,26-,27-/m0/s1
InChIKeyOJZWDOKDQBCANR-RJPGTERLSA-N
XLogP-4.11
TPSA284.36 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 5-4.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-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
(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
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
(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
CID 51683809
(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
calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
CID 146156489
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
(10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one
CID 162888397
4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 162981115

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1cc(O)c2c(c1)[C@](O)([C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1C2=O.
What is the InChIKey of (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?
The InChIKey is OJZWDOKDQBCANR-RJPGTERLSA-N. The full InChI is InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)/t13-,14-,17+,18-,20-,21-,22+,23+,24-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.52 g/mol, XLogP of -4.11, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163015532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).