(2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid

C33H37NO19 — CID 122671061

About (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid

(2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid (PubChem CID 122671061) has the molecular formula C33H37NO19 and a molecular weight of 751.65 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
• PubChem CID: 122671061
• Molecular Formula: C33H37NO19
• Molecular Weight: 751.65 g/mol
• Exact Mass: 751.20
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C33H37NO19/c1-13(29(44)51-17(27(40)41)11-20(35)36)49-30(45)18(52-31(46)24(39)23(38)28(42)43)12-21(37)50-16-6-7-33(47)19-10-14-4-5-15(48-3)25-22(14)32(33,26(16)53-25)8-9-34(19)2/h4-6,13,17-19,23-24,26,38-39,47H,7-12H2,1-3H3,(H,35,36)(H,40,41)(H,42,43)/t13-,17-,18-,19+,23+,24+,26-,32-,33+/m0/s1
• InChIKey: RDCGGYOXBHEDBE-MONVBZIESA-N
• XLogP: -1.97
• TPSA: 299.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.65
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid (CID 122671061) is (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The InChIKey is RDCGGYOXBHEDBE-MONVBZIESA-N. The full InChI is InChI=1S/C33H37NO19/c1-13(29(44)51-17(27(40)41)11-20(35)36)49-30(45)18(52-31(46)24(39)23(38)28(42)43)12-21(37)50-16-6-7-33(47)19-10-14-4-5-15(48-3)25-22(14)32(33,26(16)53-25)8-9-34(19)2/h4-6,13,17-19,23-24,26,38-39,47H,7-12H2,1-3H3,(H,35,36)(H,40,41)(H,42,43)/t13-,17-,18-,19+,23+,24+,26-,32-,33+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

(2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid has a molecular weight of 751.65 g/mol, XLogP of -1.97, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid is sourced from PubChem (CID 122671061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).