methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate

C42H47FN2O18 — CID 21146110

About methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate

methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate (PubChem CID 21146110) has the molecular formula C42H47FN2O18 and a molecular weight of 886.83 g/mol. Its IUPAC name is methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
• PubChem CID: 21146110
• Molecular Formula: C42H47FN2O18
• Molecular Weight: 886.83 g/mol
• Exact Mass: 886.28
• IUPAC Name: methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
• SMILES: CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(C)C(=O)OC)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1F
• InChI: InChI=1S/C42H47FN2O18/c1-12-7-19-25(33(52)22(12)39(56)45-13(2)40(57)59-6)24-17(10-18-26(34(24)53)30(49)16-8-15(58-5)9-20(47)23(16)29(18)48)31(50)37(19)62-42-36(55)38(28(44-4)14(3)60-42)63-41-27(43)35(54)32(51)21(11-46)61-41/h7-10,13-14,21,27-28,31-32,35-38,41-42,44,46-47,50-55H,11H2,1-6H3,(H,45,56)
• InChIKey: LBDSKYCEAMRFSU-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 309.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.83
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate?

The IUPAC name of methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate (CID 21146110) is methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate is CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(C)C(=O)OC)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1F.

What is the InChIKey of methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate?

The InChIKey is LBDSKYCEAMRFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN2O18/c1-12-7-19-25(33(52)22(12)39(56)45-13(2)40(57)59-6)24-17(10-18-26(34(24)53)30(49)16-8-15(58-5)9-20(47)23(16)29(18)48)31(50)37(19)62-42-36(55)38(28(44-4)14(3)60-42)63-41-27(43)35(54)32(51)21(11-46)61-41/h7-10,13-14,21,27-28,31-32,35-38,41-42,44,46-47,50-55H,11H2,1-6H3,(H,45,56).

What are the key properties of methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate?

methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate has a molecular weight of 886.83 g/mol, XLogP of -0.19, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 21146110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).