7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C26H29NO9 — CID 162845469

About 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 162845469) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 162845469
• Molecular Formula: C26H29NO9
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.18
• IUPAC Name: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCC1(O)Cc2cc3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)ccc(O)c1C3=O
• InChI: InChI=1S/C26H29NO9/c1-3-26(34)8-11-6-12-19(25(33)21-15(29)5-4-14(28)20(21)23(12)31)24(32)18(11)16(9-26)36-17-7-13(27)22(30)10(2)35-17/h4-6,10,13,16-17,22,28-30,32,34H,3,7-9,27H2,1-2H3
• InChIKey: KGRCSDJARXQFNS-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 179.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 162845469) is 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CCC1(O)Cc2cc3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)ccc(O)c1C3=O.

What is the InChIKey of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KGRCSDJARXQFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO9/c1-3-26(34)8-11-6-12-19(25(33)21-15(29)5-4-14(28)20(21)23(12)31)24(32)18(11)16(9-26)36-17-7-13(27)22(30)10(2)35-17/h4-6,10,13,16-17,22,28-30,32,34H,3,7-9,27H2,1-2H3.

What are the key properties of 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 499.52 g/mol, XLogP of 1.55, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 162845469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).