[2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate

C37H44N2O14 — CID 90131050

About [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate

[2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate (PubChem CID 90131050) has the molecular formula C37H44N2O14 and a molecular weight of 740.76 g/mol. Its IUPAC name is [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate.

Molecular Properties

• Compound Name: [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate
• PubChem CID: 90131050
• Molecular Formula: C37H44N2O14
• Molecular Weight: 740.76 g/mol
• Exact Mass: 740.28
• IUPAC Name: [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](NC(=O)CCC(C)=O)C(C)C)C[C@@H]3OC1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C37H44N2O14/c1-15(2)30(39-24(42)10-9-16(3)40)36(48)51-14-23(41)37(49)12-19-27(22(13-37)53-25-11-20(38)31(43)17(4)52-25)35(47)29-28(33(19)45)32(44)18-7-6-8-21(50-5)26(18)34(29)46/h6-8,15,17,20,22,25,30-31,43,45,47,49H,9-14,38H2,1-5H3,(H,39,42)/t17?,20?,22-,25?,30-,31?,37-/m0/s1
• InChIKey: KYKRFTBFSXWZPK-YMSMWOHWSA-N
• XLogP: 1.06
• TPSA: 258.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.76
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
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 [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate?

The IUPAC name of [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate (CID 90131050) is [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate.

What is the SMILES notation for [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate?

The canonical SMILES for [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](NC(=O)CCC(C)=O)C(C)C)C[C@@H]3OC1CC(N)C(O)C(C)O1.

What is the InChIKey of [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate?

The InChIKey is KYKRFTBFSXWZPK-YMSMWOHWSA-N. The full InChI is InChI=1S/C37H44N2O14/c1-15(2)30(39-24(42)10-9-16(3)40)36(48)51-14-23(41)37(49)12-19-27(22(13-37)53-25-11-20(38)31(43)17(4)52-25)35(47)29-28(33(19)45)32(44)18-7-6-8-21(50-5)26(18)34(29)46/h6-8,15,17,20,22,25,30-31,43,45,47,49H,9-14,38H2,1-5H3,(H,39,42)/t17?,20?,22-,25?,30-,31?,37-/m0/s1.

What are the key properties of [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate?

[2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate has a molecular weight of 740.76 g/mol, XLogP of 1.06, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-4-(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-oxoethyl] (2S)-3-methyl-2-(4-oxopentanoylamino)butanoate is sourced from PubChem (CID 90131050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).