(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide

C37H41N5O9 — CID 23930141

About (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide (PubChem CID 23930141) has the molecular formula C37H41N5O9 and a molecular weight of 699.76 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide
• PubChem CID: 23930141
• Molecular Formula: C37H41N5O9
• Molecular Weight: 699.76 g/mol
• Exact Mass: 699.29
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2)c2ccccc21
• InChI: InChI=1S/C37H41N5O9/c1-22(10-7-8-17-41-20-28(39-40-41)26(21-43)24-12-3-2-4-13-24)37(50)27-15-5-6-16-29(27)42(36(37)49)19-23-11-9-14-25(18-23)38-34(47)33-31(45)30(44)32(46)35(48)51-33/h2-7,9-16,18,20,22,26,30-33,35,43-46,48,50H,8,17,19,21H2,1H3,(H,38,47)/b10-7+/t22-,26?,30-,31-,32+,33-,35+,37+/m0/s1
• InChIKey: JMMMGKSHLRFEDS-ZNYYEEAVSA-N
• XLogP: 1.16
• TPSA: 210.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.76
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide (CID 23930141) is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2)c2ccccc21.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The InChIKey is JMMMGKSHLRFEDS-ZNYYEEAVSA-N. The full InChI is InChI=1S/C37H41N5O9/c1-22(10-7-8-17-41-20-28(39-40-41)26(21-43)24-12-3-2-4-13-24)37(50)27-15-5-6-16-29(27)42(36(37)49)19-23-11-9-14-25(18-23)38-34(47)33-31(45)30(44)32(46)35(48)51-33/h2-7,9-16,18,20,22,26,30-33,35,43-46,48,50H,8,17,19,21H2,1H3,(H,38,47)/b10-7+/t22-,26?,30-,31-,32+,33-,35+,37+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide has a molecular weight of 699.76 g/mol, XLogP of 1.16, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 23930141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).