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

C27H30ClNO11 — CID 90680307

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

(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 90680307) has the molecular formula C27H30ClNO11 and a molecular weight of 579.99 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 90680307
• Molecular Formula: C27H30ClNO11
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.15
• IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](CO)O1.Cl
• InChI: InChI=1S/C27H29NO11.ClH/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(28)24(33)16(9-29)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,13,15-17,24,29,32-33,35-36H,6-9,28H2,1-2H3;1H/t13-,15-,16-,17+,24+,27-;/m0./s1
• InChIKey: WTIUQMKUGJHDEJ-HNMJHBGNSA-N
• XLogP: 0.42
• TPSA: 206.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 90680307) is (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

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

The canonical SMILES for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](CO)O1.Cl.

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

The InChIKey is WTIUQMKUGJHDEJ-HNMJHBGNSA-N. The full InChI is InChI=1S/C27H29NO11.ClH/c1-10(30)27(36)7-12-19(15(8-27)38-17-6-13(28)24(33)16(9-29)39-17)26(35)21-20(23(12)32)22(31)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,13,15-17,24,29,32-33,35-36H,6-9,28H2,1-2H3;1H/t13-,15-,16-,17+,24+,27-;/m0./s1.

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

(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 579.99 g/mol, XLogP of 0.42, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 90680307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).