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

C28H30N2O13 — CID 71524390

IUPAC1-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
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC(=O)c2cccc3nc4c(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cccc4nc23)[C@@H]1O
InChIInChI=1S/C28H30N2O13/c1-10-19(32)21(34)22(35)27(39-10)42-25(37)13-6-4-8-15-17(13)29-16-9-5-7-14(18(16)30-15)26(38)43-28-23(36)24(41-12(3)31)20(33)11(2)40-28/h4-11,19-24,27-28,32-36H,1-3H3/t10-,11-,19-,20-,21+,22+,23+,24+,27-,28-/m0/s1
InChIKeyDZOLRXLUHPQHDI-SLNKWHCOSA-N
MW602.55 g/mol
LogP-0.68
Rot. Bonds5

About 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

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 (PubChem CID 71524390) has the molecular formula C28H30N2O13 and a molecular weight of 602.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID71524390
Molecular FormulaC28H30N2O13
Molecular Weight602.55 g/mol
Exact Mass602.17
IUPAC Name1-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
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC(=O)c2cccc3nc4c(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cccc4nc23)[C@@H]1O
InChIInChI=1S/C28H30N2O13/c1-10-19(32)21(34)22(35)27(39-10)42-25(37)13-6-4-8-15-17(13)29-16-9-5-7-14(18(16)30-15)26(38)43-28-23(36)24(41-12(3)31)20(33)11(2)40-28/h4-11,19-24,27-28,32-36H,1-3H3/t10-,11-,19-,20-,21+,22+,23+,24+,27-,28-/m0/s1
InChIKeyDZOLRXLUHPQHDI-SLNKWHCOSA-N
XLogP-0.68
TPSA224.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC(=O)c2cccc3nc4c(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cccc4nc23)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is DZOLRXLUHPQHDI-SLNKWHCOSA-N. The full InChI is InChI=1S/C28H30N2O13/c1-10-19(32)21(34)22(35)27(39-10)42-25(37)13-6-4-8-15-17(13)29-16-9-5-7-14(18(16)30-15)26(38)43-28-23(36)24(41-12(3)31)20(33)11(2)40-28/h4-11,19-24,27-28,32-36H,1-3H3/t10-,11-,19-,20-,21+,22+,23+,24+,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.55 g/mol, XLogP of -0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71524390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).