(2S)-2-acetamido-4-[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]-4-oxobutanoic acid

C33H36N2O15 — CID 11050897

About (2S)-2-acetamido-4-[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]-4-oxobutanoic acid

(2S)-2-acetamido-4-[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]-4-oxobutanoic acid (PubChem CID 11050897) has the molecular formula C33H36N2O15 and a molecular weight of 700.65 g/mol. Its IUPAC name is (2S)-2-acetamido-4-[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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-4-[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]-4-oxobutanoic acid
• PubChem CID: 11050897
• Molecular Formula: C33H36N2O15
• Molecular Weight: 700.65 g/mol
• Exact Mass: 700.21
• IUPAC Name: (2S)-2-acetamido-4-[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]-4-oxobutanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C33H36N2O15/c1-12-27(39)16(34)7-22(49-12)50-19-10-33(46,20(37)11-48-21(38)8-17(32(44)45)35-13(2)36)9-15-24(19)31(43)26-25(29(15)41)28(40)14-5-4-6-18(47-3)23(14)30(26)42/h4-6,12,16-17,19,22,27,39,41,43,46H,7-11,34H2,1-3H3,(H,35,36)(H,44,45)/t12-,16-,17-,19-,22-,27+,33-/m0/s1
• InChIKey: CYISLBHMRGXBBP-PFZUUHRSSA-N
• XLogP: -0.47
• TPSA: 278.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.65
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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)-2-acetamido-4-[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]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-acetamido-4-[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]-4-oxobutanoic acid (CID 11050897) is (2S)-2-acetamido-4-[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]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-acetamido-4-[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]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-acetamido-4-[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]-4-oxobutanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of (2S)-2-acetamido-4-[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]-4-oxobutanoic acid?

The InChIKey is CYISLBHMRGXBBP-PFZUUHRSSA-N. The full InChI is InChI=1S/C33H36N2O15/c1-12-27(39)16(34)7-22(49-12)50-19-10-33(46,20(37)11-48-21(38)8-17(32(44)45)35-13(2)36)9-15-24(19)31(43)26-25(29(15)41)28(40)14-5-4-6-18(47-3)23(14)30(26)42/h4-6,12,16-17,19,22,27,39,41,43,46H,7-11,34H2,1-3H3,(H,35,36)(H,44,45)/t12-,16-,17-,19-,22-,27+,33-/m0/s1.

What are the key properties of (2S)-2-acetamido-4-[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]-4-oxobutanoic acid?

(2S)-2-acetamido-4-[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]-4-oxobutanoic acid has a molecular weight of 700.65 g/mol, XLogP of -0.47, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-4-[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]-4-oxobutanoic acid is sourced from PubChem (CID 11050897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).