10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione

C30H35NO9 — CID 123288941

About 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione

10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 123288941) has the molecular formula C30H35NO9 and a molecular weight of 553.61 g/mol. Its IUPAC name is 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

• Compound Name: 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
• PubChem CID: 123288941
• Molecular Formula: C30H35NO9
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.23
• IUPAC Name: 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)COC(C)C)CC3OC1CC(N)CC(C)O1
• InChI: InChI=1S/C30H35NO9/c1-13(2)38-12-19(32)15-9-18-24(21(10-15)40-22-11-16(31)8-14(3)39-22)30(36)26-25(28(18)34)27(33)17-6-5-7-20(37-4)23(17)29(26)35/h5-7,13-16,21-22,34,36H,8-12,31H2,1-4H3
• InChIKey: IDBUAPYMZRRTBE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?

The IUPAC name of 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 123288941) is 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.

What is the SMILES notation for 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?

The canonical SMILES for 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)COC(C)C)CC3OC1CC(N)CC(C)O1.

What is the InChIKey of 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?

The InChIKey is IDBUAPYMZRRTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO9/c1-13(2)38-12-19(32)15-9-18-24(21(10-15)40-22-11-16(31)8-14(3)39-22)30(36)26-25(28(18)34)27(33)17-6-5-7-20(37-4)23(17)29(26)35/h5-7,13-16,21-22,34,36H,8-12,31H2,1-4H3.

What are the key properties of 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?

10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 553.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-8-(2-propan-2-yloxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 123288941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).