(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride

C46H53ClN2O15 — CID 159953068

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride

(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride (PubChem CID 159953068) has the molecular formula C46H53ClN2O15 and a molecular weight of 909.38 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
• PubChem CID: 159953068
• Molecular Formula: C46H53ClN2O15
• Molecular Weight: 909.38 g/mol
• Exact Mass: 908.31
• IUPAC Name: (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.Cc1ccc2c3c1O[C@H]1C(OC(=O)C[C@@H]4OC(C)(C)OC4=O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
• InChI: InChI=1S/C25H29NO7.C21H23NO8.ClH/c1-13-5-6-14-11-17-25(29)8-7-15(30-18(27)12-16-22(28)33-23(2,3)32-16)21-24(25,9-10-26(17)4)19(14)20(13)31-21;1-22-7-6-20-16-10-2-3-11(23)17(16)30-18(20)13(4-5-21(20,28)14(22)8-10)29-15(25)9-12(24)19(26)27;/h5-7,16-17,21,29H,8-12H2,1-4H3;2-4,12,14,18,23-24,28H,5-9H2,1H3,(H,26,27);1H/t16-,17+,21-,24-,25+;12-,14+,18-,20-,21+;/m00./s1
• InChIKey: NPJJUXOVGKRGSB-DQBIGJAZSA-N
• XLogP: 2.35
• TPSA: 231.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.38
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride (CID 159953068) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride.

What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.Cc1ccc2c3c1O[C@H]1C(OC(=O)C[C@@H]4OC(C)(C)OC4=O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl.

What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

The InChIKey is NPJJUXOVGKRGSB-DQBIGJAZSA-N. The full InChI is InChI=1S/C25H29NO7.C21H23NO8.ClH/c1-13-5-6-14-11-17-25(29)8-7-15(30-18(27)12-16-22(28)33-23(2,3)32-16)21-24(25,9-10-26(17)4)19(14)20(13)31-21;1-22-7-6-20-16-10-2-3-11(23)17(16)30-18(20)13(4-5-21(20,28)14(22)8-10)29-15(25)9-12(24)19(26)27;/h5-7,16-17,21,29H,8-12H2,1-4H3;2-4,12,14,18,23-24,28H,5-9H2,1H3,(H,26,27);1H/t16-,17+,21-,24-,25+;12-,14+,18-,20-,21+;/m00./s1.

What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride?

(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride has a molecular weight of 909.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride is sourced from PubChem (CID 159953068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).