(2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

C29H34N2O13 — CID 129211168

About (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (PubChem CID 129211168) has the molecular formula C29H34N2O13 and a molecular weight of 618.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• PubChem CID: 129211168
• Molecular Formula: C29H34N2O13
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.21
• IUPAC Name: (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](O)C(=O)O[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C29H34N2O13/c1-13(25(36)30-15(26(37)38)11-20(33)34)42-27(39)16(32)12-21(35)43-18-6-7-29(40)19-10-14-4-5-17(41-3)23-22(14)28(29,24(18)44-23)8-9-31(19)2/h4-6,13,15-16,19,24,32,40H,7-12H2,1-3H3,(H,30,36)(H,33,34)(H,37,38)/t13-,15-,16-,19-,24+,28+,29-/m0/s1
• InChIKey: ALDWVCPUWJLXAS-AFQBPHPXSA-N
• XLogP: -0.76
• TPSA: 218.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (CID 129211168) is (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

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

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

The InChIKey is ALDWVCPUWJLXAS-AFQBPHPXSA-N. The full InChI is InChI=1S/C29H34N2O13/c1-13(25(36)30-15(26(37)38)11-20(33)34)42-27(39)16(32)12-21(35)43-18-6-7-29(40)19-10-14-4-5-17(41-3)23-22(14)28(29,24(18)44-23)8-9-31(19)2/h4-6,13,15-16,19,24,32,40H,7-12H2,1-3H3,(H,30,36)(H,33,34)(H,37,38)/t13-,15-,16-,19-,24+,28+,29-/m0/s1.

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

(2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid has a molecular weight of 618.59 g/mol, XLogP of -0.76, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2S)-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-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 129211168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).