9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H29NO10 — CID 53462548

About 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 53462548) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 53462548
• Molecular Formula: C27H29NO10
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.18
• IUPAC Name: 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC1CC(N)C(O)C(C)O1)CC3
• InChI: InChI=1S/C27H29NO10/c1-11-22(30)15(28)8-18(38-11)37-10-17(29)27(35)7-6-12-14(9-27)25(33)20-21(23(12)31)26(34)19-13(24(20)32)4-3-5-16(19)36-2/h3-5,11,15,18,22,30-31,33,35H,6-10,28H2,1-2H3
• InChIKey: LAOGNXMJSNEHMI-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
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 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 53462548) is 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC1CC(N)C(O)C(C)O1)CC3.

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

The InChIKey is LAOGNXMJSNEHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO10/c1-11-22(30)15(28)8-18(38-11)37-10-17(29)27(35)7-6-12-14(9-27)25(33)20-21(23(12)31)26(34)19-13(24(20)32)4-3-5-16(19)36-2/h3-5,11,15,18,22,30-31,33,35H,6-10,28H2,1-2H3.

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

9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 527.53 g/mol, XLogP of 0.51, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 53462548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).