2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol

C30H33NO9 — CID 162949254

About 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol

2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol (PubChem CID 162949254) has the molecular formula C30H33NO9 and a molecular weight of 551.59 g/mol. Its IUPAC name is 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 162949254
• Molecular Formula: C30H33NO9
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol
• SMILES: COc1cc2c(cc1O)CCN1C2Cc2ccc(OC3OCC(O)C(O)C3O)c(O)c2C1Cc1ccc(O)cc1
• InChI: InChI=1S/C30H33NO9/c1-38-25-13-19-16(12-22(25)33)8-9-31-20(19)11-17-4-7-24(40-30-29(37)27(35)23(34)14-39-30)28(36)26(17)21(31)10-15-2-5-18(32)6-3-15/h2-7,12-13,20-21,23,27,29-30,32-37H,8-11,14H2,1H3
• InChIKey: CPNPZLITCCKDSM-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 152.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol (CID 162949254) is 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol is COc1cc2c(cc1O)CCN1C2Cc2ccc(OC3OCC(O)C(O)C3O)c(O)c2C1Cc1ccc(O)cc1.

What is the InChIKey of 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol?

The InChIKey is CPNPZLITCCKDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO9/c1-38-25-13-19-16(12-22(25)33)8-9-31-20(19)11-17-4-7-24(40-30-29(37)27(35)23(34)14-39-30)28(36)26(17)21(31)10-15-2-5-18(32)6-3-15/h2-7,12-13,20-21,23,27,29-30,32-37H,8-11,14H2,1H3.

What are the key properties of 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol?

2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol has a molecular weight of 551.59 g/mol, XLogP of 2.07, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162949254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).