(2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid

C26H27NO11 — CID 46781108

About (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid

(2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid (PubChem CID 46781108) has the molecular formula C26H27NO11 and a molecular weight of 529.50 g/mol. Its IUPAC name is (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
• PubChem CID: 46781108
• Molecular Formula: C26H27NO11
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.16
• IUPAC Name: (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)CC3O[C@H]1C[C@@H](N)[C@H](O)C(C)O1
• InChI: InChI=1S/C26H27NO11/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31/h3-5,9,12,14-15,20,28,30,32,35H,6-8,27H2,1-2H3,(H,33,34)/t9?,12-,14?,15+,20-,26+/m1/s1
• InChIKey: UOZJSBYGENSCDJ-ZLRZNERMSA-N
• XLogP: 0.52
• TPSA: 206.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

The IUPAC name of (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid (CID 46781108) is (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

The canonical SMILES for (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)CC3O[C@H]1C[C@@H](N)[C@H](O)C(C)O1.

What is the InChIKey of (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

The InChIKey is UOZJSBYGENSCDJ-ZLRZNERMSA-N. The full InChI is InChI=1S/C26H27NO11/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31/h3-5,9,12,14-15,20,28,30,32,35H,6-8,27H2,1-2H3,(H,33,34)/t9?,12-,14?,15+,20-,26+/m1/s1.

What are the key properties of (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

(2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid has a molecular weight of 529.50 g/mol, XLogP of 0.52, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid is sourced from PubChem (CID 46781108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).