CID 20652665

C44H38AlO27 — CID 20652665

IUPAC—
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O[Al]Oc3c(O)c(OC4OC(CO)C(O)C(O)C4O)c(O)c4c3C(=O)c3cc(O)c(C(=O)O)c(C)c3C4=O)c1C2=O
InChIInChI=1S/C22H20O14.C22H20O13.Al/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22;1-5-11-6(2-8(24)12(5)21(32)33)15(26)13-7(14(11)25)3-9(16(27)18(13)29)34-22-20(31)19(30)17(28)10(4-23)35-22;/h2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34);2-3,10,17,19-20,22-24,27-31H,4H2,1H3,(H,32,33);/q;;+2/p-2
InChIKeyMVLDGXODDUCZQD-UHFFFAOYSA-L
MW1025.74 g/mol
LogP-2.87
Rot. Bonds12

About CID 20652665

CID 20652665 (PubChem CID 20652665) has the molecular formula C44H38AlO27 and a molecular weight of 1025.74 g/mol.

Molecular Properties

Compound NameCID 20652665
PubChem CID20652665
Molecular FormulaC44H38AlO27
Molecular Weight1025.74 g/mol
Exact Mass1025.14
IUPAC Name—
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O[Al]Oc3c(O)c(OC4OC(CO)C(O)C(O)C4O)c(O)c4c3C(=O)c3cc(O)c(C(=O)O)c(C)c3C4=O)c1C2=O
InChIInChI=1S/C22H20O14.C22H20O13.Al/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22;1-5-11-6(2-8(24)12(5)21(32)33)15(26)13-7(14(11)25)3-9(16(27)18(13)29)34-22-20(31)19(30)17(28)10(4-23)35-22;/h2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34);2-3,10,17,19-20,22-24,27-31H,4H2,1H3,(H,32,33);/q;;+2/p-2
InChIKeyMVLDGXODDUCZQD-UHFFFAOYSA-L
XLogP-2.87
TPSA461.25 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.74
LogP ≤ 5-2.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

CID 54681737
CID 54681737
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)
CID 126957938
aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate
CID 91886390
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 154831601
lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate
CID 131674748
ethane;3,6,8-trihydroxy-7-[(4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 168916483
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
1,3-dihydroxy-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 13084800

Frequently Asked Questions

What is the IUPAC name of CID 20652665?
The IUPAC name of CID 20652665 (CID 20652665) is not available.
What is the SMILES notation for CID 20652665?
The canonical SMILES for CID 20652665 is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O[Al]Oc3c(O)c(OC4OC(CO)C(O)C(O)C4O)c(O)c4c3C(=O)c3cc(O)c(C(=O)O)c(C)c3C4=O)c1C2=O.
What is the InChIKey of CID 20652665?
The InChIKey is MVLDGXODDUCZQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H20O14.C22H20O13.Al/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22;1-5-11-6(2-8(24)12(5)21(32)33)15(26)13-7(14(11)25)3-9(16(27)18(13)29)34-22-20(31)19(30)17(28)10(4-23)35-22;/h2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34);2-3,10,17,19-20,22-24,27-31H,4H2,1H3,(H,32,33);/q;;+2/p-2.
What are the key properties of CID 20652665?
CID 20652665 has a molecular weight of 1025.74 g/mol, XLogP of -2.87, 12 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20652665 is sourced from PubChem (CID 20652665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).