5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride

C26H33ClN2O9 — CID 122671213

About 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride

5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride (PubChem CID 122671213) has the molecular formula C26H33ClN2O9 and a molecular weight of 553.01 g/mol. Its IUPAC name is 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride
• PubChem CID: 122671213
• Molecular Formula: C26H33ClN2O9
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(N)CCC(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
• InChI: InChI=1S/C26H32N2O9.ClH/c1-13(35-24(32)15(27)5-7-19(29)30)23(31)36-17-8-9-26(33)18-12-14-4-6-16(34-3)21-20(14)25(26,22(17)37-21)10-11-28(18)2;/h4,6,8,13,15,18,22,33H,5,7,9-12,27H2,1-3H3,(H,29,30);1H/t13?,15?,18-,22+,25+,26-;/m1./s1
• InChIKey: OKFYMNSWFFRMBY-LYEIBTHLSA-N
• XLogP: 1.06
• TPSA: 157.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride?

The IUPAC name of 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride (CID 122671213) is 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride.

What is the SMILES notation for 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride?

The canonical SMILES for 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride is COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(N)CCC(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl.

What is the InChIKey of 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride?

The InChIKey is OKFYMNSWFFRMBY-LYEIBTHLSA-N. The full InChI is InChI=1S/C26H32N2O9.ClH/c1-13(35-24(32)15(27)5-7-19(29)30)23(31)36-17-8-9-26(33)18-12-14-4-6-16(34-3)21-20(14)25(26,22(17)37-21)10-11-28(18)2;/h4,6,8,13,15,18,22,33H,5,7,9-12,27H2,1-3H3,(H,29,30);1H/t13?,15?,18-,22+,25+,26-;/m1./s1.

What are the key properties of 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride?

5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride has a molecular weight of 553.01 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 122671213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).