(2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid

C33H35NO12 — CID 122683489

About (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid (PubChem CID 122683489) has the molecular formula C33H35NO12 and a molecular weight of 637.64 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
• PubChem CID: 122683489
• Molecular Formula: C33H35NO12
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.22
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@H](C(=O)O[C@@H](C)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C33H35NO12/c1-17(29(37)38)43-31(40)26(18-7-5-4-6-8-18)46-30(39)20(35)16-24(36)44-22-11-12-33(41)23-15-19-9-10-21(42-3)27-25(19)32(33,28(22)45-27)13-14-34(23)2/h4-11,17,20,23,26,28,35,41H,12-16H2,1-3H3,(H,37,38)/t17-,20-,23+,26-,28-,32-,33+/m0/s1
• InChIKey: XRMCIRKDYAEWLF-ZTPNNRROSA-N
• XLogP: 1.57
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	1.57
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-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid (CID 122683489) is (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@H](C(=O)O[C@@H](C)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The InChIKey is XRMCIRKDYAEWLF-ZTPNNRROSA-N. The full InChI is InChI=1S/C33H35NO12/c1-17(29(37)38)43-31(40)26(18-7-5-4-6-8-18)46-30(39)20(35)16-24(36)44-22-11-12-33(41)23-15-19-9-10-21(42-3)27-25(19)32(33,28(22)45-27)13-14-34(23)2/h4-11,17,20,23,26,28,35,41H,12-16H2,1-3H3,(H,37,38)/t17-,20-,23+,26-,28-,32-,33+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid has a molecular weight of 637.64 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-4-[[(4R,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-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid is sourced from PubChem (CID 122683489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).