sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide

C58H87N2NaO16 — CID 165016347

About sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide

sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide (PubChem CID 165016347) has the molecular formula C58H87N2NaO16 and a molecular weight of 1091.32 g/mol. Its IUPAC name is sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide.

Molecular Properties

• Compound Name: sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide
• PubChem CID: 165016347
• Molecular Formula: C58H87N2NaO16
• Molecular Weight: 1091.32 g/mol
• Exact Mass: 1090.60
• IUPAC Name: sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide
• SMILES: CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)C[C@H]21.O=C=O.O=C=O.[Na+].[OH-]
• InChI: InChI=1S/C34H53NO6.C22H33NO5.2CO2.Na.H2O/c1-11-16-35-17-12-13-24-18-25-23(19-26(24)35)15-14-20(2)27(25)39-30-29(41-32(37)34(8,9)10)28(21(3)22(4)38-30)40-31(36)33(5,6)7;1-3-8-23-9-4-5-15-10-16-14(11-17(15)23)7-6-13(2)21(16)28-22-20(26)19(25)18(24)12-27-22;2*2-1-3;;/h14-15,21-22,24,26,28-30H,11-13,16-19H2,1-10H3;6-7,15,17-20,22,24-26H,3-5,8-12H2,1-2H3;;;;1H2/q;;;;+1;/p-1/t21-,22-,24-,26-,28+,29-,30+;15-,17-,18-,19+,20-,22+;;;;/m11..../s1
• InChIKey: KMCPQHLLZCDHFY-XNNZSAMWSA-M
• XLogP: 3.32
• TPSA: 254.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.32
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide?

The IUPAC name of sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide (CID 165016347) is sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide.

What is the SMILES notation for sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide?

The canonical SMILES for sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide is CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)C[C@H]21.O=C=O.O=C=O.[Na+].[OH-].

What is the InChIKey of sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide?

The InChIKey is KMCPQHLLZCDHFY-XNNZSAMWSA-M. The full InChI is InChI=1S/C34H53NO6.C22H33NO5.2CO2.Na.H2O/c1-11-16-35-17-12-13-24-18-25-23(19-26(24)35)15-14-20(2)27(25)39-30-29(41-32(37)34(8,9)10)28(21(3)22(4)38-30)40-31(36)33(5,6)7;1-3-8-23-9-4-5-15-10-16-14(11-17(15)23)7-6-13(2)21(16)28-22-20(26)19(25)18(24)12-27-22;2*2-1-3;;/h14-15,21-22,24,26,28-30H,11-13,16-19H2,1-10H3;6-7,15,17-20,22,24-26H,3-5,8-12H2,1-2H3;;;;1H2/q;;;;+1;/p-1/t21-,22-,24-,26-,28+,29-,30+;15-,17-,18-,19+,20-,22+;;;;/m11..../s1.

What are the key properties of sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide?

sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide has a molecular weight of 1091.32 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide is sourced from PubChem (CID 165016347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).