(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride

C32H33ClN2O9 — CID 45264626

About (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride

(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride (PubChem CID 45264626) has the molecular formula C32H33ClN2O9 and a molecular weight of 625.07 g/mol. Its IUPAC name is (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 45264626
• Molecular Formula: C32H33ClN2O9
• Molecular Weight: 625.07 g/mol
• Exact Mass: 624.19
• IUPAC Name: (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride
• SMILES: CC1OC(O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O.Cl
• InChI: InChI=1S/C32H32N2O9.ClH/c1-15-26(35)20(33)11-22(42-15)43-21-13-32(41,31(40)34-14-16-7-3-2-4-8-16)12-19-23(21)30(39)25-24(29(19)38)27(36)17-9-5-6-10-18(17)28(25)37;/h2-10,15,20-22,26,35,38-39,41H,11-14,33H2,1H3,(H,34,40);1H/t15?,20?,21-,22?,26?,32-;/m0./s1
• InChIKey: OQABYNWJVKKJKJ-FKLNMSSASA-N
• XLogP: 2.17
• TPSA: 188.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.07
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride (CID 45264626) is (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride is CC1OC(O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O.Cl.

What is the InChIKey of (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride?

The InChIKey is OQABYNWJVKKJKJ-FKLNMSSASA-N. The full InChI is InChI=1S/C32H32N2O9.ClH/c1-15-26(35)20(33)11-22(42-15)43-21-13-32(41,31(40)34-14-16-7-3-2-4-8-16)12-19-23(21)30(39)25-24(29(19)38)27(36)17-9-5-6-10-18(17)28(25)37;/h2-10,15,20-22,26,35,38-39,41H,11-14,33H2,1H3,(H,34,40);1H/t15?,20?,21-,22?,26?,32-;/m0./s1.

What are the key properties of (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride?

(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 625.07 g/mol, XLogP of 2.17, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-N-benzyl-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 45264626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).