(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

C25H28ClNO8 — CID 70457580

About (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 70457580) has the molecular formula C25H28ClNO8 and a molecular weight of 505.95 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 70457580
• Molecular Formula: C25H28ClNO8
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.15
• IUPAC Name: (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@@](C)(O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.Cl
• InChI: InChI=1S/C25H27NO8.ClH/c1-10-20(27)14(26)7-16(33-10)34-15-9-25(2,32)8-13-17(15)24(31)19-18(23(13)30)21(28)11-5-3-4-6-12(11)22(19)29;/h3-6,10,14-16,20,27,30-32H,7-9,26H2,1-2H3;1H/t10-,14-,15-,16-,20-,25-;/m0./s1
• InChIKey: KANBLSYENPXHOY-KRMUKRLTSA-N
• XLogP: 1.87
• TPSA: 159.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The IUPAC name of (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 70457580) is (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is C[C@@H]1O[C@@H](O[C@H]2C[C@@](C)(O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.Cl.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The InChIKey is KANBLSYENPXHOY-KRMUKRLTSA-N. The full InChI is InChI=1S/C25H27NO8.ClH/c1-10-20(27)14(26)7-16(33-10)34-15-9-25(2,32)8-13-17(15)24(31)19-18(23(13)30)21(28)11-5-3-4-6-12(11)22(19)29;/h3-6,10,14-16,20,27,30-32H,7-9,26H2,1-2H3;1H/t10-,14-,15-,16-,20-,25-;/m0./s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 505.95 g/mol, XLogP of 1.87, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 70457580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).