6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid

C42H52N2O10 — CID 5113047

IUPAC6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCCCCC(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCCCCC(=O)O)c2c1O
InChIInChI=1S/C42H52N2O10/c1-21(2)31-25-17-23(5)33(39(51)35(25)27(37(49)41(31)53)19-43-15-11-7-9-13-29(45)46)34-24(6)18-26-32(22(3)4)42(54)38(50)28(36(26)40(34)52)20-44-16-12-8-10-14-30(47)48/h17-22,49-54H,7-16H2,1-6H3,(H,45,46)(H,47,48)/b43-19+,44-20+
InChIKeyUDUSXFYYMKDBSJ-GPROKNLHSA-N
MW744.88 g/mol
LogP8.89
Rot. Bonds17

About 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid

6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid (PubChem CID 5113047) has the molecular formula C42H52N2O10 and a molecular weight of 744.88 g/mol. Its IUPAC name is 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid.

Molecular Properties

Compound Name6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid
PubChem CID5113047
Molecular FormulaC42H52N2O10
Molecular Weight744.88 g/mol
Exact Mass744.36
IUPAC Name6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCCCCC(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCCCCC(=O)O)c2c1O
InChIInChI=1S/C42H52N2O10/c1-21(2)31-25-17-23(5)33(39(51)35(25)27(37(49)41(31)53)19-43-15-11-7-9-13-29(45)46)34-24(6)18-26-32(22(3)4)42(54)38(50)28(36(26)40(34)52)20-44-16-12-8-10-14-30(47)48/h17-22,49-54H,7-16H2,1-6H3,(H,45,46)(H,47,48)/b43-19+,44-20+
InChIKeyUDUSXFYYMKDBSJ-GPROKNLHSA-N
XLogP8.89
TPSA220.70 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 58.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid with MolForge

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Related Compounds

CID 137289939
CID 137289939
CID 223886
CID 223886
CID 135860646
CID 135860646
CID 136126525
CID 136126525
CID 136126531
CID 136126531
CID 136126562
CID 136126562
CID 136196521
CID 136196521
CID 136196528
CID 136196528
CID 136203033
CID 136203033
CID 136203035
CID 136203035
CID 137283305
CID 137283305
CID 137283377
CID 137283377

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid?
The IUPAC name of 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid (CID 5113047) is 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid.
What is the SMILES notation for 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid?
The canonical SMILES for 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCCCCC(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCCCCC(=O)O)c2c1O.
What is the InChIKey of 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid?
The InChIKey is UDUSXFYYMKDBSJ-GPROKNLHSA-N. The full InChI is InChI=1S/C42H52N2O10/c1-21(2)31-25-17-23(5)33(39(51)35(25)27(37(49)41(31)53)19-43-15-11-7-9-13-29(45)46)34-24(6)18-26-32(22(3)4)42(54)38(50)28(36(26)40(34)52)20-44-16-12-8-10-14-30(47)48/h17-22,49-54H,7-16H2,1-6H3,(H,45,46)(H,47,48)/b43-19+,44-20+.
What are the key properties of 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid?
6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid has a molecular weight of 744.88 g/mol, XLogP of 8.89, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[8-(5-carboxypentyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]hexanoic acid is sourced from PubChem (CID 5113047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).