2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

C40H44N2O18 — CID 163055332

About 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (PubChem CID 163055332) has the molecular formula C40H44N2O18 and a molecular weight of 840.79 g/mol. Its IUPAC name is 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• PubChem CID: 163055332
• Molecular Formula: C40H44N2O18
• Molecular Weight: 840.79 g/mol
• Exact Mass: 840.26
• IUPAC Name: 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• SMILES: COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)O)c1O)C(OC1OC(C)C(N)C(OC4OC(C)C(O)C(O)C4O)C1O)C3O)C2=O
• InChI: InChI=1S/C40H44N2O18/c1-10-6-18-23(30(48)20(10)37(53)42-11(2)38(54)55)22-16(9-17-24(31(22)49)28(46)15-7-14(56-5)8-19(43)21(15)27(17)45)29(47)35(18)59-40-34(52)36(25(41)12(3)57-40)60-39-33(51)32(50)26(44)13(4)58-39/h6-9,11-13,25-26,29,32-36,39-40,43-44,47-52H,41H2,1-5H3,(H,42,53)(H,54,55)
• InChIKey: XYKAIVQLIIYFPB-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 334.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.79
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	11
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-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (CID 163055332) is 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)O)c1O)C(OC1OC(C)C(N)C(OC4OC(C)C(O)C(O)C4O)C1O)C3O)C2=O.

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

The InChIKey is XYKAIVQLIIYFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O18/c1-10-6-18-23(30(48)20(10)37(53)42-11(2)38(54)55)22-16(9-17-24(31(22)49)28(46)15-7-14(56-5)8-19(43)21(15)27(17)45)29(47)35(18)59-40-34(52)36(25(41)12(3)57-40)60-39-33(51)32(50)26(44)13(4)58-39/h6-9,11-13,25-26,29,32-36,39-40,43-44,47-52H,41H2,1-5H3,(H,42,53)(H,54,55).

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

2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid has a molecular weight of 840.79 g/mol, XLogP of -0.48, 8 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 163055332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).