methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate

C31H37NO10 — CID 163115692

About methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate

methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate (PubChem CID 163115692) has the molecular formula C31H37NO10 and a molecular weight of 583.63 g/mol. Its IUPAC name is methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate
• PubChem CID: 163115692
• Molecular Formula: C31H37NO10
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.24
• IUPAC Name: methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate
• SMILES: CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(C(=O)OC)c2C1C)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C31H37NO10/c1-7-31(39)12-18(42-19-11-16(32(4)5)26(34)14(3)41-19)22-20(13(31)2)24(30(38)40-6)23-25(29(22)37)28(36)21-15(27(23)35)9-8-10-17(21)33/h8-10,13-14,16,18-19,26,33-34,37,39H,7,11-12H2,1-6H3
• InChIKey: YFVYAVQSWAVQQP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate?

The IUPAC name of methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate (CID 163115692) is methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate.

What is the SMILES notation for methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate?

The canonical SMILES for methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate is CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(C(=O)OC)c2C1C)C(=O)c1cccc(O)c1C3=O.

What is the InChIKey of methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate?

The InChIKey is YFVYAVQSWAVQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO10/c1-7-31(39)12-18(42-19-11-16(32(4)5)26(34)14(3)41-19)22-20(13(31)2)24(30(38)40-6)23-25(29(22)37)28(36)21-15(27(23)35)9-8-10-17(21)33/h8-10,13-14,16,18-19,26,33-34,37,39H,7,11-12H2,1-6H3.

What are the key properties of methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate?

methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate has a molecular weight of 583.63 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-3,10,12-trihydroxy-4-methyl-6,11-dioxo-2,4-dihydro-1H-tetracene-5-carboxylate is sourced from PubChem (CID 163115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).