(10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine

C32H41NO9 — CID 144752970

About (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine

(10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine (PubChem CID 144752970) has the molecular formula C32H41NO9 and a molecular weight of 583.68 g/mol. Its IUPAC name is (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine.

Molecular Properties

• Compound Name: (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine
• PubChem CID: 144752970
• Molecular Formula: C32H41NO9
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.28
• IUPAC Name: (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine
• SMILES: CC1CC(N)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)COC(C)(C)C)C[C@@H]3OC
• InChI: InChI=1S/C26H28O8.C6H13NO/c1-26(2,3)34-11-15(27)12-9-14-19(17(10-12)33-5)25(31)21-20(23(14)29)22(28)13-7-6-8-16(32-4)18(13)24(21)30;1-5-4-6(7)2-3-8-5/h6-8,12,17,29,31H,9-11H2,1-5H3;5-6H,2-4,7H2,1H3/t12?,17-;/m0./s1
• InChIKey: LABRGUQWWHDYPA-YYEGJJRBSA-N
• XLogP: 4.03
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.03
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 (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine?

The IUPAC name of (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine (CID 144752970) is (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine.

What is the SMILES notation for (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine?

The canonical SMILES for (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine is CC1CC(N)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)COC(C)(C)C)C[C@@H]3OC.

What is the InChIKey of (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine?

The InChIKey is LABRGUQWWHDYPA-YYEGJJRBSA-N. The full InChI is InChI=1S/C26H28O8.C6H13NO/c1-26(2,3)34-11-15(27)12-9-14-19(17(10-12)33-5)25(31)21-20(23(14)29)22(28)13-7-6-8-16(32-4)18(13)24(21)30;1-5-4-6(7)2-3-8-5/h6-8,12,17,29,31H,9-11H2,1-5H3;5-6H,2-4,7H2,1H3/t12?,17-;/m0./s1.

What are the key properties of (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine?

(10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine has a molecular weight of 583.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine is sourced from PubChem (CID 144752970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).