(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

C42H47N3O10 — CID 163132828

About (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

(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 (PubChem CID 163132828) has the molecular formula C42H47N3O10 and a molecular weight of 753.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163132828
• Molecular Formula: C42H47N3O10
• Molecular Weight: 753.85 g/mol
• Exact Mass: 753.33
• IUPAC Name: (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
• SMILES: CNCC[C@H](C/C=C/c1ccccc1)[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)Cc1cc[nH]c1
• InChI: InChI=1S/C42H47N3O10/c1-43-18-17-28(9-5-8-26-6-3-2-4-7-26)30(20-27-16-19-44-22-27)23-45-25-42(52)39(49)37(48)38(40(50)51)55-41(42)54-32-14-15-33-35(21-32)53-24-34(36(33)47)29-10-12-31(46)13-11-29/h2-8,10-16,19,21-22,24,28,30,37-39,41,43-46,48-49,52H,9,17-18,20,23,25H2,1H3,(H,50,51)/b8-5+/t28-,30-,37+,38-,39-,41+,42+/m0/s1
• InChIKey: GUWAMXLJFJMBGQ-RQSYFJFNSA-N
• XLogP: 3.91
• TPSA: 206.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CNCC[C@H](C/C=C/c1ccccc1)[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)Cc1cc[nH]c1.

What is the InChIKey of (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?

The InChIKey is GUWAMXLJFJMBGQ-RQSYFJFNSA-N. The full InChI is InChI=1S/C42H47N3O10/c1-43-18-17-28(9-5-8-26-6-3-2-4-7-26)30(20-27-16-19-44-22-27)23-45-25-42(52)39(49)37(48)38(40(50)51)55-41(42)54-32-14-15-33-35(21-32)53-24-34(36(33)47)29-10-12-31(46)13-11-29/h2-8,10-16,19,21-22,24,28,30,37-39,41,43-46,48-49,52H,9,17-18,20,23,25H2,1H3,(H,50,51)/b8-5+/t28-,30-,37+,38-,39-,41+,42+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 753.85 g/mol, XLogP of 3.91, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).