(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

C40H42N2O11 — CID 163149384

About (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

(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 (PubChem CID 163149384) has the molecular formula C40H42N2O11 and a molecular weight of 726.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163149384
• Molecular Formula: C40H42N2O11
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.28
• IUPAC Name: (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
• SMILES: C[C@H](C/C=C/c1ccccc1)[C@H](CN[C@H](O)[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/C40H42N2O11/c1-23(6-5-9-24-7-3-2-4-8-24)27(18-25-16-17-41-20-25)21-42-38(49)40(50)36(46)34(45)35(37(47)48)53-39(40)52-29-14-15-30-32(19-29)51-22-31(33(30)44)26-10-12-28(43)13-11-26/h2-5,7-17,19-20,22-23,27,34-36,38-39,41-43,45-46,49-50H,6,18,21H2,1H3,(H,47,48)/b9-5+/t23-,27+,34-,35+,36+,38-,39-,40+/m1/s1
• InChIKey: MTWSKZSPSJLRIG-KIBHICSFSA-N
• XLogP: 3.64
• TPSA: 214.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](C/C=C/c1ccccc1)[C@H](CN[C@H](O)[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,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?

The InChIKey is MTWSKZSPSJLRIG-KIBHICSFSA-N. The full InChI is InChI=1S/C40H42N2O11/c1-23(6-5-9-24-7-3-2-4-8-24)27(18-25-16-17-41-20-25)21-42-38(49)40(50)36(46)34(45)35(37(47)48)53-39(40)52-29-14-15-30-32(19-29)51-22-31(33(30)44)26-10-12-28(43)13-11-26/h2-5,7-17,19-20,22-23,27,34-36,38-39,41-43,45-46,49-50H,6,18,21H2,1H3,(H,47,48)/b9-5+/t23-,27+,34-,35+,36+,38-,39-,40+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 726.78 g/mol, XLogP of 3.64, 14 rotatable bonds, 8 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-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 is sourced from PubChem (CID 163149384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).