methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate

C35H38N2O10 — CID 137283305

IUPACmethyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate
SMILESCOC(=O)C/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/C(=O)OC)c4c3O)c(O)c12
InChIInChI=1S/C35H38N2O10/c1-14(2)23-18-9-16(5)25(31(41)27(18)20(29(39)33(23)43)11-36-13-22(38)46-7)26-17(6)10-19-24(15(3)4)34(44)30(40)21(28(19)32(26)42)12-37-35(45)47-8/h9-12,14-15,39-44H,13H2,1-8H3/b36-11+,37-12+
InChIKeyUBAPMKADBUUOTN-DSOXUEEXSA-N
MW646.69 g/mol
LogP6.53
Rot. Bonds7

About methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate

methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate (PubChem CID 137283305) has the molecular formula C35H38N2O10 and a molecular weight of 646.69 g/mol. Its IUPAC name is methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate
PubChem CID137283305
Molecular FormulaC35H38N2O10
Molecular Weight646.69 g/mol
Exact Mass646.25
IUPAC Namemethyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate
SMILESCOC(=O)C/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/C(=O)OC)c4c3O)c(O)c12
InChIInChI=1S/C35H38N2O10/c1-14(2)23-18-9-16(5)25(31(41)27(18)20(29(39)33(23)43)11-36-13-22(38)46-7)26-17(6)10-19-24(15(3)4)34(44)30(40)21(28(19)32(26)42)12-37-35(45)47-8/h9-12,14-15,39-44H,13H2,1-8H3/b36-11+,37-12+
InChIKeyUBAPMKADBUUOTN-DSOXUEEXSA-N
XLogP6.53
TPSA198.70 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 56.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'}

Analyze methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate?
The IUPAC name of methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate (CID 137283305) is methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate.
What is the SMILES notation for methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate?
The canonical SMILES for methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate is COC(=O)C/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/C(=O)OC)c4c3O)c(O)c12.
What is the InChIKey of methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate?
The InChIKey is UBAPMKADBUUOTN-DSOXUEEXSA-N. The full InChI is InChI=1S/C35H38N2O10/c1-14(2)23-18-9-16(5)25(31(41)27(18)20(29(39)33(23)43)11-36-13-22(38)46-7)26-17(6)10-19-24(15(3)4)34(44)30(40)21(28(19)32(26)42)12-37-35(45)47-8/h9-12,14-15,39-44H,13H2,1-8H3/b36-11+,37-12+.
What are the key properties of methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate?
methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate has a molecular weight of 646.69 g/mol, XLogP of 6.53, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(E)-methoxycarbonyliminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetate is sourced from PubChem (CID 137283305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).