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

C27H31NO10 — CID 58129843

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

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 58129843) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 58129843
• Molecular Formula: C27H31NO10
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.19
• IUPAC Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC1OC(OC2CC(O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(CO)cccc2C4=O)CC(N)C1O
• InChI: InChI=1S/C27H31NO10/c1-11-22(31)15(28)7-17(37-11)38-16-9-27(36,5-6-29)8-14-19(16)26(35)21-20(24(14)33)23(32)13-4-2-3-12(10-30)18(13)25(21)34/h2-4,11,15-17,22,29-31,33,35-36H,5-10,28H2,1H3
• InChIKey: GTZAHCQNLIATNP-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 200.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	7
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 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 58129843) is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione is CC1OC(OC2CC(O)(CCO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(CO)cccc2C4=O)CC(N)C1O.

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

The InChIKey is GTZAHCQNLIATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO10/c1-11-22(31)15(28)7-17(37-11)38-16-9-27(36,5-6-29)8-14-19(16)26(35)21-20(24(14)33)23(32)13-4-2-3-12(10-30)18(13)25(21)34/h2-4,11,15-17,22,29-31,33,35-36H,5-10,28H2,1H3.

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

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 529.54 g/mol, XLogP of 0.31, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 58129843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).