methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate

C42H52N2O10 — CID 137289939

About methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate

methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate (PubChem CID 137289939) has the molecular formula C42H52N2O10 and a molecular weight of 744.88 g/mol. Its IUPAC name is methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate
• PubChem CID: 137289939
• Molecular Formula: C42H52N2O10
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.36
• IUPAC Name: methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate
• SMILES: COC(=O)CCCC/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/CCCCC(=O)OC)c4c3O)c(O)c12
• InChI: InChI=1S/C42H52N2O10/c1-21(2)31-25-17-23(5)33(39(49)35(25)27(37(47)41(31)51)19-43-15-11-9-13-29(45)53-7)34-24(6)18-26-32(22(3)4)42(52)38(48)28(36(26)40(34)50)20-44-16-12-10-14-30(46)54-8/h17-22,47-52H,9-16H2,1-8H3/b43-19+,44-20+
• InChIKey: GZSJFIAESZNUFR-GPROKNLHSA-N
• XLogP: 8.28
• TPSA: 198.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate?

The IUPAC name of methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate (CID 137289939) is methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate.

What is the SMILES notation for methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate?

The canonical SMILES for methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate is COC(=O)CCCC/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/CCCCC(=O)OC)c4c3O)c(O)c12.

What is the InChIKey of methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate?

The InChIKey is GZSJFIAESZNUFR-GPROKNLHSA-N. The full InChI is InChI=1S/C42H52N2O10/c1-21(2)31-25-17-23(5)33(39(49)35(25)27(37(47)41(31)51)19-43-15-11-9-13-29(45)53-7)34-24(6)18-26-32(22(3)4)42(52)38(48)28(36(26)40(34)50)20-44-16-12-10-14-30(46)54-8/h17-22,47-52H,9-16H2,1-8H3/b43-19+,44-20+.

What are the key properties of methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate?

methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate has a molecular weight of 744.88 g/mol, XLogP of 8.28, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(5-methoxy-5-oxopentyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]pentanoate is sourced from PubChem (CID 137289939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).