CID 131844693

C21H18CaO11 — CID 131844693

IUPAC—
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O.[Ca]
InChIInChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/t11-,16-,18+,19-,20+;/m1./s1
InChIKeyKSGJNPKRQVTHOM-WJGQHNSASA-N
MW486.44 g/mol
LogP-1.29
Rot. Bonds3

About CID 131844693

CID 131844693 (PubChem CID 131844693) has the molecular formula C21H18CaO11 and a molecular weight of 486.44 g/mol.

Molecular Properties

Compound NameCID 131844693
PubChem CID131844693
Molecular FormulaC21H18CaO11
Molecular Weight486.44 g/mol
Exact Mass486.05
IUPAC Name—
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O.[Ca]
InChIInChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/t11-,16-,18+,19-,20+;/m1./s1
InChIKeyKSGJNPKRQVTHOM-WJGQHNSASA-N
XLogP-1.29
TPSA202.05 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 5-1.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
(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
(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
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
calcium bis(4-hydroxy-9,10-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylate)
CID 146156489
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
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
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 CID 131844693?
The IUPAC name of CID 131844693 (CID 131844693) is not available.
What is the SMILES notation for CID 131844693?
The canonical SMILES for CID 131844693 is O=C(O)c1cc(O)c2c(c1)C(=O)c1c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c1C2=O.[Ca].
What is the InChIKey of CID 131844693?
The InChIKey is KSGJNPKRQVTHOM-WJGQHNSASA-N. The full InChI is InChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27;/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31);/t11-,16-,18+,19-,20+;/m1./s1.
What are the key properties of CID 131844693?
CID 131844693 has a molecular weight of 486.44 g/mol, XLogP of -1.29, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131844693 is sourced from PubChem (CID 131844693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).