6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H41N3O12 — CID 162805579

IUPAC6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C(CC5CCCC5)C4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C39H41N3O12/c40-38(41)42-17-39(51)34(47)33(36(49)50)54-37(35(39)48)53-29-16-28-30(32(46)31(29)45)26(44)15-27(52-28)24-10-9-22(43)14-25(24)21-12-19-7-3-4-8-23(19)20(13-21)11-18-5-1-2-6-18/h3-4,7-10,12,14-16,18,20,33-35,37,43,45-48,51H,1-2,5-6,11,13,17H2,(H,49,50)(H4,40,41,42)
InChIKeyYHFXGIXCUOJGCT-UHFFFAOYSA-N
MW743.77 g/mol
LogP3.10
Rot. Bonds9

About 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162805579) has the molecular formula C39H41N3O12 and a molecular weight of 743.77 g/mol. Its IUPAC name is 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162805579
Molecular FormulaC39H41N3O12
Molecular Weight743.77 g/mol
Exact Mass743.27
IUPAC Name6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C(CC5CCCC5)C4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O
InChIInChI=1S/C39H41N3O12/c40-38(41)42-17-39(51)34(47)33(36(49)50)54-37(35(39)48)53-29-16-28-30(32(46)31(29)45)26(44)15-27(52-28)24-10-9-22(43)14-25(24)21-12-19-7-3-4-8-23(19)20(13-21)11-18-5-1-2-6-18/h3-4,7-10,12,14-16,18,20,33-35,37,43,45-48,51H,1-2,5-6,11,13,17H2,(H,49,50)(H4,40,41,42)
InChIKeyYHFXGIXCUOJGCT-UHFFFAOYSA-N
XLogP3.10
TPSA271.75 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 53.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162805579) is 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(N)=NCC1(O)C(O)C(Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C(CC5CCCC5)C4)cc(=O)c3c(O)c2O)OC(C(=O)O)C1O.
What is the InChIKey of 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YHFXGIXCUOJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O12/c40-38(41)42-17-39(51)34(47)33(36(49)50)54-37(35(39)48)53-29-16-28-30(32(46)31(29)45)26(44)15-27(52-28)24-10-9-22(43)14-25(24)21-12-19-7-3-4-8-23(19)20(13-21)11-18-5-1-2-6-18/h3-4,7-10,12,14-16,18,20,33-35,37,43,45-48,51H,1-2,5-6,11,13,17H2,(H,49,50)(H4,40,41,42).
What are the key properties of 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 743.77 g/mol, XLogP of 3.10, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[4-(cyclopentylmethyl)-3,4-dihydronaphthalen-2-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162805579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).