[(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

C28H32N2O8 — CID 162806690

IUPAC[(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
SMILESCC=C(C)C(=O)O[C@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C28H32N2O8/c1-5-14(2)27(35)37-20-12-18-24(34)23-19(33)11-16(13-32)36-26(23)22(25(18)38-28(20,3)4)17(7-9-31)15-6-8-30-21(29)10-15/h5-6,8,10-11,17,20,31-32,34H,7,9,12-13H2,1-4H3,(H2,29,30)/t17-,20+/m1/s1
InChIKeySWRFKKMHJZRRAZ-XLIONFOSSA-N
MW524.57 g/mol
LogP3.07
Rot. Bonds7

About [(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

[(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 (PubChem CID 162806690) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162806690
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name[(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
SMILESCC=C(C)C(=O)O[C@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C28H32N2O8/c1-5-14(2)27(35)37-20-12-18-24(34)23-19(33)11-16(13-32)36-26(23)22(25(18)38-28(20,3)4)17(7-9-31)15-6-8-30-21(29)10-15/h5-6,8,10-11,17,20,31-32,34H,7,9,12-13H2,1-4H3,(H2,29,30)/t17-,20+/m1/s1
InChIKeySWRFKKMHJZRRAZ-XLIONFOSSA-N
XLogP3.07
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[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
[(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
[(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
[(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
[(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
[(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-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 163132875
[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
[(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-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
[(1S,13S,14S,24S,25S,34S,41R)-19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] (Z)-2-methylbut-2-enoate
CID 163020264
[19,39-diamino-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,18,20,28(33),29,31,35(40),36,38-tridecaen-41-yl] 2-methylbut-2-enoate
CID 163020263

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC=C(C)C(=O)O[C@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C.
What is the InChIKey of [(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?
The InChIKey is SWRFKKMHJZRRAZ-XLIONFOSSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-5-14(2)27(35)37-20-12-18-24(34)23-19(33)11-16(13-32)36-26(23)22(25(18)38-28(20,3)4)17(7-9-31)15-6-8-30-21(29)10-15/h5-6,8,10-11,17,20,31-32,34H,7,9,12-13H2,1-4H3,(H2,29,30)/t17-,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 524.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162806690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).