(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide

C37H41N3O10 — CID 23930163

About (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide (PubChem CID 23930163) has the molecular formula C37H41N3O10 and a molecular weight of 687.75 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide
• PubChem CID: 23930163
• Molecular Formula: C37H41N3O10
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.28
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21
• InChI: InChI=1S/C37H41N3O10/c1-21(7-6-12-29(42)39-19-24-9-3-2-8-23(24)17-26(39)20-41)37(49)27-10-4-5-11-28(27)40(36(37)48)18-22-13-15-25(16-14-22)38-34(46)33-31(44)30(43)32(45)35(47)50-33/h2-11,13-16,21,26,30-33,35,41,43-45,47,49H,12,17-20H2,1H3,(H,38,46)/b7-6+/t21-,26-,30-,31-,32+,33-,35+,37+/m0/s1
• InChIKey: VJKZCVHZZWHREI-IBOJROBESA-N
• XLogP: 0.69
• TPSA: 200.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide (CID 23930163) is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The InChIKey is VJKZCVHZZWHREI-IBOJROBESA-N. The full InChI is InChI=1S/C37H41N3O10/c1-21(7-6-12-29(42)39-19-24-9-3-2-8-23(24)17-26(39)20-41)37(49)27-10-4-5-11-28(27)40(36(37)48)18-22-13-15-25(16-14-22)38-34(46)33-31(44)30(43)32(45)35(47)50-33/h2-11,13-16,21,26,30-33,35,41,43-45,47,49H,12,17-20H2,1H3,(H,38,46)/b7-6+/t21-,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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide has a molecular weight of 687.75 g/mol, XLogP of 0.69, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 23930163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).