2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid

C39H47N3O11 — CID 137314815

About 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid

2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 137314815) has the molecular formula C39H47N3O11 and a molecular weight of 733.82 g/mol. Its IUPAC name is 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid
• PubChem CID: 137314815
• Molecular Formula: C39H47N3O11
• Molecular Weight: 733.82 g/mol
• Exact Mass: 733.32
• IUPAC Name: 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid
• SMILES: Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1O
• InChI: InChI=1S/C39H47N3O11/c1-14(2)25-21-10-16(5)27(28-17(6)11-22-26(15(3)4)36(49)32(45)24(13-43)30(22)34(28)47)33(46)29(21)23(31(44)35(25)48)12-40-18(7)37(50)41-19(8)38(51)42-20(9)39(52)53/h10-12,14-15,18-20,43-49H,13H2,1-9H3,(H,41,50)(H,42,51)(H,52,53)/b40-12+
• InChIKey: XSLAPGFNOQYSST-PBOSRSTQSA-N
• XLogP: 5.15
• TPSA: 249.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	733.82
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid (CID 137314815) is 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid?

The canonical SMILES for 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1O.

What is the InChIKey of 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid?

The InChIKey is XSLAPGFNOQYSST-PBOSRSTQSA-N. The full InChI is InChI=1S/C39H47N3O11/c1-14(2)25-21-10-16(5)27(28-17(6)11-22-26(15(3)4)36(49)32(45)24(13-43)30(22)34(28)47)33(46)29(21)23(31(44)35(25)48)12-40-18(7)37(50)41-19(8)38(51)42-20(9)39(52)53/h10-12,14-15,18-20,43-49H,13H2,1-9H3,(H,41,50)(H,42,51)(H,52,53)/b40-12+.

What are the key properties of 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid?

2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 733.82 g/mol, XLogP of 5.15, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 137314815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).