(2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid

C29H33NO14 — CID 140789313

About (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid

(2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid (PubChem CID 140789313) has the molecular formula C29H33NO14 and a molecular weight of 619.58 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
• PubChem CID: 140789313
• Molecular Formula: C29H33NO14
• Molecular Weight: 619.58 g/mol
• Exact Mass: 619.19
• IUPAC Name: (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)[C@H](C)O)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/C29H33NO14/c1-13(31)26(37)43-18(27(38)42-17(25(35)36)11-20(32)33)12-21(34)41-16-6-7-29(39)19-10-14-4-5-15(40-3)23-22(14)28(29,24(16)44-23)8-9-30(19)2/h4-6,13,17-19,24,31,39H,7-12H2,1-3H3,(H,32,33)(H,35,36)/t13-,17-,18-,19-,24-,28-,29+/m0/s1
• InChIKey: LQDNTPMKAXXWFV-UHWDUVPHSA-N
• XLogP: -0.33
• TPSA: 215.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid (CID 140789313) is (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)[C@H](C)O)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)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid?

The InChIKey is LQDNTPMKAXXWFV-UHWDUVPHSA-N. The full InChI is InChI=1S/C29H33NO14/c1-13(31)26(37)43-18(27(38)42-17(25(35)36)11-20(32)33)12-21(34)41-16-6-7-29(39)19-10-14-4-5-15(40-3)23-22(14)28(29,24(16)44-23)8-9-30(19)2/h4-6,13,17-19,24,31,39H,7-12H2,1-3H3,(H,32,33)(H,35,36)/t13-,17-,18-,19-,24-,28-,29+/m0/s1.

What are the key properties of (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid?

(2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid has a molecular weight of 619.58 g/mol, XLogP of -0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-4-[[(4S,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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid is sourced from PubChem (CID 140789313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).