(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid

C39H46N2O10 — CID 162972379

IUPAC(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
SMILESCCCNC[C@H](CNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)C(C)CC=Cc1ccccc1
InChIInChI=1S/C39H46N2O10/c1-3-18-40-20-27(24(2)8-7-11-25-9-5-4-6-10-25)21-41-23-39(48)36(45)34(44)35(37(46)47)51-38(39)50-29-16-17-30-32(19-29)49-22-31(33(30)43)26-12-14-28(42)15-13-26/h4-7,9-17,19,22,24,27,34-36,38,40-42,44-45,48H,3,8,18,20-21,23H2,1-2H3,(H,46,47)/t24?,27-,34-,35+,36+,38-,39+/m1/s1
InChIKeyWKVJIVSGONPCJT-UNECAUBLSA-N
MW702.80 g/mol
LogP3.75
Rot. Bonds16

About (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid

(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 162972379) has the molecular formula C39H46N2O10 and a molecular weight of 702.80 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
PubChem CID162972379
Molecular FormulaC39H46N2O10
Molecular Weight702.80 g/mol
Exact Mass702.32
IUPAC Name(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
SMILESCCCNC[C@H](CNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)C(C)CC=Cc1ccccc1
InChIInChI=1S/C39H46N2O10/c1-3-18-40-20-27(24(2)8-7-11-25-9-5-4-6-10-25)21-41-23-39(48)36(45)34(44)35(37(46)47)51-38(39)50-29-16-17-30-32(19-29)49-22-31(33(30)43)26-12-14-28(42)15-13-26/h4-7,9-17,19,22,24,27,34-36,38,40-42,44-45,48H,3,8,18,20-21,23H2,1-2H3,(H,46,47)/t24?,27-,34-,35+,36+,38-,39+/m1/s1
InChIKeyWKVJIVSGONPCJT-UNECAUBLSA-N
XLogP3.75
TPSA190.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 53.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(E,2R,3S)-3-[2-(methylamino)ethyl]-6-phenyl-2-(1H-pyrrol-3-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 163132828
3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
CID 163086179
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid
CID 162794287
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2S)-3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]butyl]amino]methyl]oxane-2-carboxylic acid
CID 162844091
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(E,2R,3R)-3-methyl-6-phenyl-2-(1H-pyrrol-3-ylmethyl)hex-5-enyl]amino]methyl]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 163149384
6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[[[3-methyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 162794317
(1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-5-phenylpent-4-en-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163119894
4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
CID 163151833
(2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[[[(3S)-3-methyl-6-phenylhex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 162919280
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163137067
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163166995

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid (CID 162972379) is (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid is CCCNC[C@H](CNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)C(C)CC=Cc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?
The InChIKey is WKVJIVSGONPCJT-UNECAUBLSA-N. The full InChI is InChI=1S/C39H46N2O10/c1-3-18-40-20-27(24(2)8-7-11-25-9-5-4-6-10-25)21-41-23-39(48)36(45)34(44)35(37(46)47)51-38(39)50-29-16-17-30-32(19-29)49-22-31(33(30)43)26-12-14-28(42)15-13-26/h4-7,9-17,19,22,24,27,34-36,38,40-42,44-45,48H,3,8,18,20-21,23H2,1-2H3,(H,46,47)/t24?,27-,34-,35+,36+,38-,39+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 702.80 g/mol, XLogP of 3.75, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[(2R,3R)-3-methyl-6-phenyl-2-(propylaminomethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162972379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).