(2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid

C28H33NO13 — CID 129211267

About (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid (PubChem CID 129211267) has the molecular formula C28H33NO13 and a molecular weight of 591.57 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
• PubChem CID: 129211267
• Molecular Formula: C28H33NO13
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.20
• IUPAC Name: (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C28H33NO13/c1-12(23(32)33)39-24(34)13(2)40-25(35)19(30)20(31)26(36)41-16-7-8-28(37)17-11-14-5-6-15(38-4)21-18(14)27(28,22(16)42-21)9-10-29(17)3/h5-7,12-13,17,19-20,22,30-31,37H,8-11H2,1-4H3,(H,32,33)/t12-,13-,17-,19+,20+,22+,27+,28-/m0/s1
• InChIKey: XKKQYNQYNYGELF-BANZREOPSA-N
• XLogP: -0.81
• TPSA: 198.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	-0.81
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)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid (CID 129211267) is (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314.

What is the InChIKey of (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid?

The InChIKey is XKKQYNQYNYGELF-BANZREOPSA-N. The full InChI is InChI=1S/C28H33NO13/c1-12(23(32)33)39-24(34)13(2)40-25(35)19(30)20(31)26(36)41-16-7-8-28(37)17-11-14-5-6-15(38-4)21-18(14)27(28,22(16)42-21)9-10-29(17)3/h5-7,12-13,17,19-20,22,30-31,37H,8-11H2,1-4H3,(H,32,33)/t12-,13-,17-,19+,20+,22+,27+,28-/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid has a molecular weight of 591.57 g/mol, XLogP of -0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 129211267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).