(2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid

C29H33NO13 — CID 140789372

About (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid

(2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid (PubChem CID 140789372) has the molecular formula C29H33NO13 and a molecular weight of 603.58 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
• PubChem CID: 140789372
• Molecular Formula: C29H33NO13
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.20
• IUPAC Name: (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=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/C29H33NO13/c1-14(27(37)42-18(26(35)36)13-20(31)32)40-21(33)6-7-22(34)41-17-8-9-29(38)19-12-15-4-5-16(39-3)24-23(15)28(29,25(17)43-24)10-11-30(19)2/h4-5,8,14,18-19,25,38H,6-7,9-13H2,1-3H3,(H,31,32)(H,35,36)/t14-,18-,19-,25-,28-,29+/m0/s1
• InChIKey: YDQDODTZIDHHBC-QXEXHGGMSA-N
• XLogP: 0.70
• TPSA: 195.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
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 (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid (CID 140789372) is (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid.

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

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

The InChIKey is YDQDODTZIDHHBC-QXEXHGGMSA-N. The full InChI is InChI=1S/C29H33NO13/c1-14(27(37)42-18(26(35)36)13-20(31)32)40-21(33)6-7-22(34)41-17-8-9-29(38)19-12-15-4-5-16(39-3)24-23(15)28(29,25(17)43-24)10-11-30(19)2/h4-5,8,14,18-19,25,38H,6-7,9-13H2,1-3H3,(H,31,32)(H,35,36)/t14-,18-,19-,25-,28-,29+/m0/s1.

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

(2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid has a molecular weight of 603.58 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid is sourced from PubChem (CID 140789372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).