(2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid

C27H31NO11 — CID 129184204

About (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid

(2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid (PubChem CID 129184204) has the molecular formula C27H31NO11 and a molecular weight of 545.54 g/mol. Its IUPAC name is (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid
• PubChem CID: 129184204
• Molecular Formula: C27H31NO11
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.19
• IUPAC Name: (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)O)OC(C)=O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C27H31NO11/c1-13(24(31)32)36-20(30)12-18(37-14(2)29)25(33)38-17-7-8-27(34)19-11-15-5-6-16(35-4)22-21(15)26(27,23(17)39-22)9-10-28(19)3/h5-7,13,18-19,23,34H,8-12H2,1-4H3,(H,31,32)/t13-,18-,19-,23+,26+,27-/m0/s1
• InChIKey: AQQKGWFVPDSLES-HTQCAYAMSA-N
• XLogP: 0.85
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid (CID 129184204) is (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)O)OC(C)=O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314.

What is the InChIKey of (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid?

The InChIKey is AQQKGWFVPDSLES-HTQCAYAMSA-N. The full InChI is InChI=1S/C27H31NO11/c1-13(24(31)32)36-20(30)12-18(37-14(2)29)25(33)38-17-7-8-27(34)19-11-15-5-6-16(35-4)22-21(15)26(27,23(17)39-22)9-10-28(19)3/h5-7,13,18-19,23,34H,8-12H2,1-4H3,(H,31,32)/t13-,18-,19-,23+,26+,27-/m0/s1.

What are the key properties of (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid?

(2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 545.54 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 129184204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).