sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide

C46H55N2NaO13 — CID 157417716

About sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide

sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide (PubChem CID 157417716) has the molecular formula C46H55N2NaO13 and a molecular weight of 866.94 g/mol. Its IUPAC name is sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide
• PubChem CID: 157417716
• Molecular Formula: C46H55N2NaO13
• Molecular Weight: 866.94 g/mol
• Exact Mass: 866.36
• IUPAC Name: sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide
• SMILES: CCOC(=O)COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2.COc1cc2c(cc1OCC(=O)O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21.[Na+].[OH-]
• InChI: InChI=1S/C24H29NO6.C22H25NO6.Na.H2O/c1-5-30-23(26)14-31-22-11-16-8-9-25-13-18-15(6-7-20(27-2)24(18)29-4)10-19(25)17(16)12-21(22)28-3;1-26-18-5-4-13-8-17-15-10-19(27-2)20(29-12-21(24)25)9-14(15)6-7-23(17)11-16(13)22(18)28-3;;/h6-7,11-12,19H,5,8-10,13-14H2,1-4H3;4-5,9-10,17H,6-8,11-12H2,1-3H3,(H,24,25);;1H2/q;;+1;/p-1/t19-;17-;;/m11../s1
• InChIKey: BPAVQGRCTDPPEA-UDVSTYJBSA-M
• XLogP: 2.97
• TPSA: 173.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.94
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide?

The IUPAC name of sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide (CID 157417716) is sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide.

What is the SMILES notation for sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide?

The canonical SMILES for sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide is CCOC(=O)COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2.COc1cc2c(cc1OCC(=O)O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21.[Na+].[OH-].

What is the InChIKey of sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide?

The InChIKey is BPAVQGRCTDPPEA-UDVSTYJBSA-M. The full InChI is InChI=1S/C24H29NO6.C22H25NO6.Na.H2O/c1-5-30-23(26)14-31-22-11-16-8-9-25-13-18-15(6-7-20(27-2)24(18)29-4)10-19(25)17(16)12-21(22)28-3;1-26-18-5-4-13-8-17-15-10-19(27-2)20(29-12-21(24)25)9-14(15)6-7-23(17)11-16(13)22(18)28-3;;/h6-7,11-12,19H,5,8-10,13-14H2,1-4H3;4-5,9-10,17H,6-8,11-12H2,1-3H3,(H,24,25);;1H2/q;;+1;/p-1/t19-;17-;;/m11../s1.

What are the key properties of sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide?

sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide has a molecular weight of 866.94 g/mol, XLogP of 2.97, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide is sourced from PubChem (CID 157417716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).