(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

C29H36N2O10 — CID 162794287

About (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

(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 (PubChem CID 162794287) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 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-[[[(3S)-3-methyl-5-(methylamino)pentyl]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-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 162794287
• Molecular Formula: C29H36N2O10
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.24
• IUPAC Name: (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
• SMILES: CNCC[C@H](C)CCNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H36N2O10/c1-16(9-11-30-2)10-12-31-15-29(38)26(35)24(34)25(27(36)37)41-28(29)40-19-7-8-20-22(13-19)39-14-21(23(20)33)17-3-5-18(32)6-4-17/h3-8,13-14,16,24-26,28,30-32,34-35,38H,9-12,15H2,1-2H3,(H,36,37)/t16-,24+,25-,26-,28+,29-/m0/s1
• InChIKey: BRZMBXITVZQYNC-TXVBVSQOSA-N
• XLogP: 1.03
• TPSA: 190.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-[[[(3S)-3-methyl-5-(methylamino)pentyl]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-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid (CID 162794287) is (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.

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-[[[(3S)-3-methyl-5-(methylamino)pentyl]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-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid is CNCC[C@H](C)CCNC[C@@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is BRZMBXITVZQYNC-TXVBVSQOSA-N. The full InChI is InChI=1S/C29H36N2O10/c1-16(9-11-30-2)10-12-31-15-29(38)26(35)24(34)25(27(36)37)41-28(29)40-19-7-8-20-22(13-19)39-14-21(23(20)33)17-3-5-18(32)6-4-17/h3-8,13-14,16,24-26,28,30-32,34-35,38H,9-12,15H2,1-2H3,(H,36,37)/t16-,24+,25-,26-,28+,29-/m0/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-[[[(3S)-3-methyl-5-(methylamino)pentyl]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-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 572.61 g/mol, XLogP of 1.03, 12 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-[[[(3S)-3-methyl-5-(methylamino)pentyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162794287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).