(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid

C29H32N2O12 — CID 163066151

IUPAC(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
SMILESCC(C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O
InChIInChI=1S/C29H32N2O12/c1-14(2)9-10-31-12-28(39)27(43-23(26(37)38)24(35)29(28,40)13-32)41-17-7-8-18-19(11-17)42-22(25(30)36)20(21(18)34)15-3-5-16(33)6-4-15/h3-8,11,13-14,23-24,27,31,33,35,39-40H,9-10,12H2,1-2H3,(H2,30,36)(H,37,38)/t23-,24+,27+,28-,29-/m0/s1
InChIKeyWCPDOQNEEJRGAQ-UPUKVBQESA-N
MW600.58 g/mol
LogP0.11
Rot. Bonds11

About (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid (PubChem CID 163066151) has the molecular formula C29H32N2O12 and a molecular weight of 600.58 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
PubChem CID163066151
Molecular FormulaC29H32N2O12
Molecular Weight600.58 g/mol
Exact Mass600.20
IUPAC Name(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
SMILESCC(C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O
InChIInChI=1S/C29H32N2O12/c1-14(2)9-10-31-12-28(39)27(43-23(26(37)38)24(35)29(28,40)13-32)41-17-7-8-18-19(11-17)42-22(25(30)36)20(21(18)34)15-3-5-16(33)6-4-15/h3-8,11,13-14,23-24,27,31,33,35,39-40H,9-10,12H2,1-2H3,(H2,30,36)(H,37,38)/t23-,24+,27+,28-,29-/m0/s1
InChIKeyWCPDOQNEEJRGAQ-UPUKVBQESA-N
XLogP0.11
TPSA239.08 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(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
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,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162791546
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
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,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
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(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 163177889
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[5-[2-[3-(methylamino)propyl]phenyl]pent-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 163153602
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-8-(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 163120174
(1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163121610
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163166111
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163134522

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid (CID 163066151) is (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid is CC(C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?
The InChIKey is WCPDOQNEEJRGAQ-UPUKVBQESA-N. The full InChI is InChI=1S/C29H32N2O12/c1-14(2)9-10-31-12-28(39)27(43-23(26(37)38)24(35)29(28,40)13-32)41-17-7-8-18-19(11-17)42-22(25(30)36)20(21(18)34)15-3-5-16(33)6-4-15/h3-8,11,13-14,23-24,27,31,33,35,39-40H,9-10,12H2,1-2H3,(H2,30,36)(H,37,38)/t23-,24+,27+,28-,29-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid has a molecular weight of 600.58 g/mol, XLogP of 0.11, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163066151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).