[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

C34H36N2O7 — CID 163090245

IUPAC[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCc3ccccc3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
InChIInChI=1S/C34H36N2O7/c1-4-20(2)33(40)42-27-17-25-30(39)29-26(38)16-23(19-37)41-32(29)24(12-10-21-8-6-5-7-9-21)31(25)43-34(27,3)15-14-22-11-13-28(35)36-18-22/h4-9,11,13,16,18,27,37,39H,10,12,14-15,17,19H2,1-3H3,(H2,35,36)/b20-4-/t27-,34+/m1/s1
InChIKeyWGJYHPYBXHKZSA-POVKEWKASA-N
MW584.67 g/mol
LogP4.96
Rot. Bonds9

About [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163090245) has the molecular formula C34H36N2O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID163090245
Molecular FormulaC34H36N2O7
Molecular Weight584.67 g/mol
Exact Mass584.25
IUPAC Name[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCc3ccccc3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
InChIInChI=1S/C34H36N2O7/c1-4-20(2)33(40)42-27-17-25-30(39)29-26(38)16-23(19-37)41-32(29)24(12-10-21-8-6-5-7-9-21)31(25)43-34(27,3)15-14-22-11-13-28(35)36-18-22/h4-9,11,13,16,18,27,37,39H,10,12,14-15,17,19H2,1-3H3,(H2,35,36)/b20-4-/t27-,34+/m1/s1
InChIKeyWGJYHPYBXHKZSA-POVKEWKASA-N
XLogP4.96
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 162793551
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 163080706
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
CID 162793550
[(2S,3R)-10-[(5S,6R)-1-amino-6-(3-hydroxyphenyl)-5,6-dihydroisoquinolin-5-yl]-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
CID 163070160
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
CID 162794774
[17-amino-13-[(6-amino-3-pyridinyl)methyl]-8-hydroxy-22-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-4-(hydroxymethyl)-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
CID 162793563
[10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 162806688
[(3S)-10-[(1R)-1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 162806690
[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate
CID 163087837
[2-[2-[2-(ethylamino)-1,2-dihydropyridin-5-yl]ethyl]-5-hydroxy-8-(hydroxymethyl)-10-(3-hydroxyphenyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
CID 163120068
[(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
CID 162806909
[17-amino-13-[(6-amino-3-pyridinyl)methyl]-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-(ethylaminomethyl)but-2-enoate
CID 162845543

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (CID 163090245) is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCc3ccccc3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1.
What is the InChIKey of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WGJYHPYBXHKZSA-POVKEWKASA-N. The full InChI is InChI=1S/C34H36N2O7/c1-4-20(2)33(40)42-27-17-25-30(39)29-26(38)16-23(19-37)41-32(29)24(12-10-21-8-6-5-7-9-21)31(25)43-34(27,3)15-14-22-11-13-28(35)36-18-22/h4-9,11,13,16,18,27,37,39H,10,12,14-15,17,19H2,1-3H3,(H2,35,36)/b20-4-/t27-,34+/m1/s1.
What are the key properties of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 584.67 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-10-(2-phenylethyl)-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163090245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).