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

C25H28ClNO8 — CID 45260784

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

(7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 45260784) has the molecular formula C25H28ClNO8 and a molecular weight of 505.95 g/mol. Its IUPAC name is (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 45260784
• Molecular Formula: C25H28ClNO8
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.15
• IUPAC Name: (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• SMILES: CC1CC(N)CC(O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1.Cl
• InChI: InChI=1S/C25H27NO8.ClH/c1-11-6-12(26)7-17(33-11)34-16-9-25(32,10-27)8-15-18(16)24(31)20-19(23(15)30)21(28)13-4-2-3-5-14(13)22(20)29;/h2-5,11-12,16-17,27,30-32H,6-10,26H2,1H3;1H/t11?,12?,16-,17?,25-;/m0./s1
• InChIKey: GEUBXZHRNQUMIP-WGKWCKLCSA-N
• XLogP: 1.87
• TPSA: 159.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• 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-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The IUPAC name of (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 45260784) is (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

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

The canonical SMILES for (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is CC1CC(N)CC(O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1.Cl.

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

The InChIKey is GEUBXZHRNQUMIP-WGKWCKLCSA-N. The full InChI is InChI=1S/C25H27NO8.ClH/c1-11-6-12(26)7-17(33-11)34-16-9-25(32,10-27)8-15-18(16)24(31)20-19(23(15)30)21(28)13-4-2-3-5-14(13)22(20)29;/h2-5,11-12,16-17,27,30-32H,6-10,26H2,1H3;1H/t11?,12?,16-,17?,25-;/m0./s1.

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

(7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 505.95 g/mol, XLogP of 1.87, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 45260784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).