(2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid

C30H33NO16 — CID 140789441

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

(2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid (PubChem CID 140789441) has the molecular formula C30H33NO16 and a molecular weight of 663.59 g/mol. Its IUPAC name is (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
• PubChem CID: 140789441
• Molecular Formula: C30H33NO16
• Molecular Weight: 663.59 g/mol
• Exact Mass: 663.18
• IUPAC Name: (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)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/C30H33NO16/c1-31-8-7-29-23-13-3-4-15(43-2)24(23)47-25(29)16(5-6-30(29,42)19(31)9-13)44-22(36)12-18(45-21(35)10-14(32)26(37)38)28(41)46-17(27(39)40)11-20(33)34/h3-5,14,17-19,25,32,42H,6-12H2,1-2H3,(H,33,34)(H,37,38)(H,39,40)/t14-,17+,18-,19-,25-,29-,30+/m0/s1
• InChIKey: TWVPKLAGQNNEJC-HZNARLIHSA-N
• XLogP: -0.88
• TPSA: 252.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.59
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid (CID 140789441) is (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid.

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

The canonical SMILES for (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(=O)C[C@H](O)C(=O)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 (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid?

The InChIKey is TWVPKLAGQNNEJC-HZNARLIHSA-N. The full InChI is InChI=1S/C30H33NO16/c1-31-8-7-29-23-13-3-4-15(43-2)24(23)47-25(29)16(5-6-30(29,42)19(31)9-13)44-22(36)12-18(45-21(35)10-14(32)26(37)38)28(41)46-17(27(39)40)11-20(33)34/h3-5,14,17-19,25,32,42H,6-12H2,1-2H3,(H,33,34)(H,37,38)(H,39,40)/t14-,17+,18-,19-,25-,29-,30+/m0/s1.

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

(2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid has a molecular weight of 663.59 g/mol, XLogP of -0.88, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid is sourced from PubChem (CID 140789441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).