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

C40H48N2O10 — CID 137283377

IUPACmethyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate
SMILESCOC(=O)CCC/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/CCCC(=O)OC)c4c3O)c(O)c12
InChIInChI=1S/C40H48N2O10/c1-19(2)29-23-15-21(5)31(37(47)33(23)25(35(45)39(29)49)17-41-13-9-11-27(43)51-7)32-22(6)16-24-30(20(3)4)40(50)36(46)26(34(24)38(32)48)18-42-14-10-12-28(44)52-8/h15-20,45-50H,9-14H2,1-8H3/b41-17+,42-18+
InChIKeyIOXKTMYZXBRGSF-BQQXSZHYSA-N
MW716.83 g/mol
LogP7.50
Rot. Bonds13

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

methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate (PubChem CID 137283377) has the molecular formula C40H48N2O10 and a molecular weight of 716.83 g/mol. Its IUPAC name is methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate
PubChem CID137283377
Molecular FormulaC40H48N2O10
Molecular Weight716.83 g/mol
Exact Mass716.33
IUPAC Namemethyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate
SMILESCOC(=O)CCC/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/CCCC(=O)OC)c4c3O)c(O)c12
InChIInChI=1S/C40H48N2O10/c1-19(2)29-23-15-21(5)31(37(47)33(23)25(35(45)39(29)49)17-41-13-9-11-27(43)51-7)32-22(6)16-24-30(20(3)4)40(50)36(46)26(34(24)38(32)48)18-42-14-10-12-28(44)52-8/h15-20,45-50H,9-14H2,1-8H3/b41-17+,42-18+
InChIKeyIOXKTMYZXBRGSF-BQQXSZHYSA-N
XLogP7.50
TPSA198.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate?
The IUPAC name of methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate (CID 137283377) is methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate.
What is the SMILES notation for methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate?
The canonical SMILES for methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate is COC(=O)CCC/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/CCCC(=O)OC)c4c3O)c(O)c12.
What is the InChIKey of methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate?
The InChIKey is IOXKTMYZXBRGSF-BQQXSZHYSA-N. The full InChI is InChI=1S/C40H48N2O10/c1-19(2)29-23-15-21(5)31(37(47)33(23)25(35(45)39(29)49)17-41-13-9-11-27(43)51-7)32-22(6)16-24-30(20(3)4)40(50)36(46)26(34(24)38(32)48)18-42-14-10-12-28(44)52-8/h15-20,45-50H,9-14H2,1-8H3/b41-17+,42-18+.
What are the key properties of methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate?
methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate has a molecular weight of 716.83 g/mol, XLogP of 7.50, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(4-methoxy-4-oxobutyl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]butanoate is sourced from PubChem (CID 137283377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).