(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

C32H38ClNO10 — CID 54612226

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 54612226) has the molecular formula C32H38ClNO10 and a molecular weight of 632.11 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 54612226
• Molecular Formula: C32H38ClNO10
• Molecular Weight: 632.11 g/mol
• Exact Mass: 631.22
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-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]3OC1CC(N2CCCCC2)C(O)C(C)O1.Cl
• InChI: InChI=1S/C32H37NO10.ClH/c1-15-27(35)19(33-10-5-4-6-11-33)12-22(42-15)43-21-14-32(40,16(2)34)13-18-24(21)31(39)26-25(29(18)37)28(36)17-8-7-9-20(41-3)23(17)30(26)38;/h7-9,15,19,21-22,27,35,37,39-40H,4-6,10-14H2,1-3H3;1H/t15?,19?,21-,22?,27?,32-;/m0./s1
• InChIKey: CMBPROLIBKLOMO-DWUHWNSOSA-N
• XLogP: 2.98
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.11
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 54612226) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-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]3OC1CC(N2CCCCC2)C(O)C(C)O1.Cl.

What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The InChIKey is CMBPROLIBKLOMO-DWUHWNSOSA-N. The full InChI is InChI=1S/C32H37NO10.ClH/c1-15-27(35)19(33-10-5-4-6-11-33)12-22(42-15)43-21-14-32(40,16(2)34)13-18-24(21)31(39)26-25(29(18)37)28(36)17-8-7-9-20(41-3)23(17)30(26)38;/h7-9,15,19,21-22,27,35,37,39-40H,4-6,10-14H2,1-3H3;1H/t15?,19?,21-,22?,27?,32-;/m0./s1.

What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 632.11 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 54612226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).