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

C32H35NO14 — CID 122413619

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

5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid (PubChem CID 122413619) has the molecular formula C32H35NO14 and a molecular weight of 657.62 g/mol. Its IUPAC name is 5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid
• PubChem CID: 122413619
• Molecular Formula: C32H35NO14
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.21
• IUPAC Name: 5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C32H35NO14/c1-13-27(38)16(33)9-22(46-13)47-18-11-32(43,19(34)12-45-21(37)8-4-7-20(35)36)10-15-24(18)31(42)26-25(29(15)40)28(39)14-5-3-6-17(44-2)23(14)30(26)41/h3,5-6,13,16,18,22,27,38,40,42-43H,4,7-12,33H2,1-2H3,(H,35,36)/t13-,16-,18-,22-,27+,32-/m0/s1
• InChIKey: DWLDQQNESFXXQE-FITCCXEVSA-N
• XLogP: 0.81
• TPSA: 249.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid (CID 122413619) is 5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid.

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

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

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

The InChIKey is DWLDQQNESFXXQE-FITCCXEVSA-N. The full InChI is InChI=1S/C32H35NO14/c1-13-27(38)16(33)9-22(46-13)47-18-11-32(43,19(34)12-45-21(37)8-4-7-20(35)36)10-15-24(18)31(42)26-25(29(15)40)28(39)14-5-3-6-17(44-2)23(14)30(26)41/h3,5-6,13,16,18,22,27,38,40,42-43H,4,7-12,33H2,1-2H3,(H,35,36)/t13-,16-,18-,22-,27+,32-/m0/s1.

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

5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid has a molecular weight of 657.62 g/mol, XLogP of 0.81, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 122413619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).