2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

C42H48N2O18 — CID 21146355

About 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (PubChem CID 21146355) has the molecular formula C42H48N2O18 and a molecular weight of 868.84 g/mol. Its IUPAC name is 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• PubChem CID: 21146355
• Molecular Formula: C42H48N2O18
• Molecular Weight: 868.84 g/mol
• Exact Mass: 868.29
• IUPAC Name: 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• SMILES: CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(C)C(=O)O)c(OC)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(OC)c3C4=O)C2O)C(O)C1OC1OCC(O)C(O)C1O
• InChI: InChI=1S/C42H48N2O18/c1-13-8-20-26(37(58-7)23(13)39(53)44-14(2)40(54)55)25-18(11-19-27(33(25)50)30(47)17-9-16(56-5)10-22(57-6)24(17)29(19)46)31(48)36(20)61-42-35(52)38(28(43-4)15(3)60-42)62-41-34(51)32(49)21(45)12-59-41/h8-11,14-15,21,28,31-32,34-36,38,41-43,45,48-52H,12H2,1-7H3,(H,44,53)(H,54,55)
• InChIKey: UPDYMUALICAIAX-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 298.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.84
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (CID 21146355) is 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(C)C(=O)O)c(OC)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(OC)c3C4=O)C2O)C(O)C1OC1OCC(O)C(O)C1O.

What is the InChIKey of 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The InChIKey is UPDYMUALICAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O18/c1-13-8-20-26(37(58-7)23(13)39(53)44-14(2)40(54)55)25-18(11-19-27(33(25)50)30(47)17-9-16(56-5)10-22(57-6)24(17)29(19)46)31(48)36(20)61-42-35(52)38(28(43-4)15(3)60-42)62-41-34(51)32(49)21(45)12-59-41/h8-11,14-15,21,28,31-32,34-36,38,41-43,45,48-52H,12H2,1-7H3,(H,44,53)(H,54,55).

What are the key properties of 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid has a molecular weight of 868.84 g/mol, XLogP of -0.01, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 21146355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).