(2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid

C42H45N3O13 — CID 163142953

About (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid

(2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 163142953) has the molecular formula C42H45N3O13 and a molecular weight of 799.83 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 163142953
• Molecular Formula: C42H45N3O13
• Molecular Weight: 799.83 g/mol
• Exact Mass: 799.30
• IUPAC Name: (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• SMILES: C[C@H](C/C=C\c1ccccc1)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(c2)OC(C(N)=O)C(c2ccc(O)cc2)=C3O)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=CCN=C1
• InChI: InChI=1S/C42H45N3O13/c1-23(6-5-9-24-7-3-2-4-8-24)27(18-25-16-17-44-20-25)21-45-39(53)42(55)40(58-35(38(51)52)36(49)41(42,54)22-46)56-29-14-15-30-31(19-29)57-34(37(43)50)32(33(30)48)26-10-12-28(47)13-11-26/h2-5,7-16,19-20,22-23,27,34-36,39-40,45,47-49,53-55H,6,17-18,21H2,1H3,(H2,43,50)(H,51,52)/b9-5-/t23-,27+,34?,35+,36-,39-,40-,41+,42+/m1/s1
• InChIKey: YROQUOOEACRPTN-LHCLTCRZSA-N
• XLogP: 1.94
• TPSA: 270.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.83
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid (CID 163142953) is (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid is C[C@H](C/C=C\c1ccccc1)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(c2)OC(C(N)=O)C(c2ccc(O)cc2)=C3O)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=CCN=C1.

What is the InChIKey of (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The InChIKey is YROQUOOEACRPTN-LHCLTCRZSA-N. The full InChI is InChI=1S/C42H45N3O13/c1-23(6-5-9-24-7-3-2-4-8-24)27(18-25-16-17-44-20-25)21-45-39(53)42(55)40(58-35(38(51)52)36(49)41(42,54)22-46)56-29-14-15-30-31(19-29)57-34(37(43)50)32(33(30)48)26-10-12-28(47)13-11-26/h2-5,7-16,19-20,22-23,27,34-36,39-40,45,47-49,53-55H,6,17-18,21H2,1H3,(H2,43,50)(H,51,52)/b9-5-/t23-,27+,34?,35+,36-,39-,40-,41+,42+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

(2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 799.83 g/mol, XLogP of 1.94, 16 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163142953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).