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]acetic acid

C35H40N2O10 — CID 137314820

IUPAC2-[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]acetic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NCC(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1O
InChIInChI=1S/C35H40N2O10/c1-13(2)23-18-8-15(5)25(26-16(6)9-19-24(14(3)4)34(46)30(42)21(12-38)28(19)32(26)44)31(43)27(18)20(29(41)33(23)45)10-36-17(7)35(47)37-11-22(39)40/h8-10,13-14,17,38,41-46H,11-12H2,1-7H3,(H,37,47)(H,39,40)/b36-10+
InChIKeyPSJVRYBRGNSUGU-GVEJRPSDSA-N
MW648.71 g/mol
LogP5.26
Rot. Bonds9

About 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]acetic acid

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]acetic acid (PubChem CID 137314820) has the molecular formula C35H40N2O10 and a molecular weight of 648.71 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID137314820
Molecular FormulaC35H40N2O10
Molecular Weight648.71 g/mol
Exact Mass648.27
IUPAC Name2-[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]acetic acid
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NCC(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1O
InChIInChI=1S/C35H40N2O10/c1-13(2)23-18-8-15(5)25(26-16(6)9-19-24(14(3)4)34(46)30(42)21(12-38)28(19)32(26)44)31(43)27(18)20(29(41)33(23)45)10-36-17(7)35(47)37-11-22(39)40/h8-10,13-14,17,38,41-46H,11-12H2,1-7H3,(H,37,47)(H,39,40)/b36-10+
InChIKeyPSJVRYBRGNSUGU-GVEJRPSDSA-N
XLogP5.26
TPSA220.37 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 137314820) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NCC(=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-[[2,3,8-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]acetic acid?
The InChIKey is PSJVRYBRGNSUGU-GVEJRPSDSA-N. The full InChI is InChI=1S/C35H40N2O10/c1-13(2)23-18-8-15(5)25(26-16(6)9-19-24(14(3)4)34(46)30(42)21(12-38)28(19)32(26)44)31(43)27(18)20(29(41)33(23)45)10-36-17(7)35(47)37-11-22(39)40/h8-10,13-14,17,38,41-46H,11-12H2,1-7H3,(H,37,47)(H,39,40)/b36-10+.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 648.71 g/mol, XLogP of 5.26, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 137314820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).