(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol

C26H30NO9+ — CID 102128788

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol (PubChem CID 102128788) has the molecular formula C26H30NO9+ and a molecular weight of 500.52 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol
• PubChem CID: 102128788
• Molecular Formula: C26H30NO9+
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol
• SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
• InChI: InChI=1S/C26H30NO9/c1-32-18-5-4-13-8-17-15-10-19(33-2)20(35-26-24(31)23(30)22(29)21(12-28)36-26)9-14(15)6-7-27(17)11-16(13)25(18)34-3/h4-5,8-11,21-24,26,28-31H,6-7,12H2,1-3H3/q+1/t21-,22-,23+,24-,26-/m1/s1
• InChIKey: AWLXIYPATXUIQC-HROMDODWSA-N
• XLogP: 0.55
• TPSA: 130.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol (CID 102128788) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol is COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol?

The InChIKey is AWLXIYPATXUIQC-HROMDODWSA-N. The full InChI is InChI=1S/C26H30NO9/c1-32-18-5-4-13-8-17-15-10-19(33-2)20(35-26-24(31)23(30)22(29)21(12-28)36-26)9-14(15)6-7-27(17)11-16(13)25(18)34-3/h4-5,8-11,21-24,26,28-31H,6-7,12H2,1-3H3/q+1/t21-,22-,23+,24-,26-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol has a molecular weight of 500.52 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol is sourced from PubChem (CID 102128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).