ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

C39H59NO11 — CID 155319165

About ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 155319165) has the molecular formula C39H59NO11 and a molecular weight of 717.90 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
• PubChem CID: 155319165
• Molecular Formula: C39H59NO11
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.41
• IUPAC Name: ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
• SMILES: CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3O[C@H](C(=O)OCC)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)C[C@H]21
• InChI: InChI=1S/C39H59NO11/c1-12-18-40-19-14-15-23-20-24-22(21-25(23)40)16-17-26(41)27(24)47-33-31(51-36(45)39(9,10)11)29(50-35(44)38(6,7)8)28(49-34(43)37(3,4)5)30(48-33)32(42)46-13-2/h16-17,23,25,28-31,33,41H,12-15,18-21H2,1-11H3/t23-,25-,28+,29+,30+,31-,33-/m1/s1
• InChIKey: YKDYAKQMOHDJFD-TUJOOXBGSA-N
• XLogP: 5.52
• TPSA: 147.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 155319165) is ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3O[C@H](C(=O)OCC)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)C[C@H]21.

What is the InChIKey of ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

The InChIKey is YKDYAKQMOHDJFD-TUJOOXBGSA-N. The full InChI is InChI=1S/C39H59NO11/c1-12-18-40-19-14-15-23-20-24-22(21-25(23)40)16-17-26(41)27(24)47-33-31(51-36(45)39(9,10)11)29(50-35(44)38(6,7)8)28(49-34(43)37(3,4)5)30(48-33)32(42)46-13-2/h16-17,23,25,28-31,33,41H,12-15,18-21H2,1-11H3/t23-,25-,28+,29+,30+,31-,33-/m1/s1.

What are the key properties of ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?

ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 717.90 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 155319165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).