bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate

C26H28N2O12 — CID 78096924

IUPACbis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
SMILESCC1OC(OC(=O)c2cccc3nc4c(C(=O)OC5OC(C)C(O)C(O)C5O)cccc4nc23)C(O)C(O)C1O
InChIInChI=1S/C26H28N2O12/c1-9-17(29)19(31)21(33)25(37-9)39-23(35)11-5-3-7-13-15(11)27-14-8-4-6-12(16(14)28-13)24(36)40-26-22(34)20(32)18(30)10(2)38-26/h3-10,17-22,25-26,29-34H,1-2H3
InChIKeyJDJDBXTXLCFSLK-UHFFFAOYSA-N
MW560.51 g/mol
LogP-1.25
Rot. Bonds4

About bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate

bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate (PubChem CID 78096924) has the molecular formula C26H28N2O12 and a molecular weight of 560.51 g/mol. Its IUPAC name is bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate.

Molecular Properties

Compound Namebis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
PubChem CID78096924
Molecular FormulaC26H28N2O12
Molecular Weight560.51 g/mol
Exact Mass560.16
IUPAC Namebis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
SMILESCC1OC(OC(=O)c2cccc3nc4c(C(=O)OC5OC(C)C(O)C(O)C5O)cccc4nc23)C(O)C(O)C1O
InChIInChI=1S/C26H28N2O12/c1-9-17(29)19(31)21(33)25(37-9)39-23(35)11-5-3-7-13-15(11)27-14-8-4-6-12(16(14)28-13)24(36)40-26-22(34)20(32)18(30)10(2)38-26/h3-10,17-22,25-26,29-34H,1-2H3
InChIKeyJDJDBXTXLCFSLK-UHFFFAOYSA-N
XLogP-1.25
TPSA218.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
1-O-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] 6-O-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate
CID 71524390
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
CID 10779379
[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate
CID 162896028
(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
CID 23874506
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate
CID 51693364
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] furan-2-carboxylate
CID 10825072
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
CID 10825025
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2-methoxybenzoate
CID 162861331
4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid
CID 162903189
diethyl phenazine-1,6-dicarboxylate
CID 71514835

Frequently Asked Questions

What is the IUPAC name of bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate?
The IUPAC name of bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate (CID 78096924) is bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate.
What is the SMILES notation for bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate?
The canonical SMILES for bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate is CC1OC(OC(=O)c2cccc3nc4c(C(=O)OC5OC(C)C(O)C(O)C5O)cccc4nc23)C(O)C(O)C1O.
What is the InChIKey of bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate?
The InChIKey is JDJDBXTXLCFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O12/c1-9-17(29)19(31)21(33)25(37-9)39-23(35)11-5-3-7-13-15(11)27-14-8-4-6-12(16(14)28-13)24(36)40-26-22(34)20(32)18(30)10(2)38-26/h3-10,17-22,25-26,29-34H,1-2H3.
What are the key properties of bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate?
bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate has a molecular weight of 560.51 g/mol, XLogP of -1.25, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate is sourced from PubChem (CID 78096924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).