(2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

C29H34N2O14 — CID 140789052

About (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (PubChem CID 140789052) has the molecular formula C29H34N2O14 and a molecular weight of 634.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• PubChem CID: 140789052
• Molecular Formula: C29H34N2O14
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.20
• IUPAC Name: (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)[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/C29H34N2O14/c1-12(24(36)30-14(25(37)38)11-18(32)33)43-26(39)20(34)21(35)27(40)44-16-6-7-29(41)17-10-13-4-5-15(42-3)22-19(13)28(29,23(16)45-22)8-9-31(17)2/h4-6,12,14,17,20-21,23,34-35,41H,7-11H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t12-,14-,17-,20+,21+,23-,28-,29+/m0/s1
• InChIKey: ITABOAYWSWSRDP-ZRYLORHGSA-N
• XLogP: -1.79
• TPSA: 238.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (CID 140789052) is (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)[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-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The InChIKey is ITABOAYWSWSRDP-ZRYLORHGSA-N. The full InChI is InChI=1S/C29H34N2O14/c1-12(24(36)30-14(25(37)38)11-18(32)33)43-26(39)20(34)21(35)27(40)44-16-6-7-29(41)17-10-13-4-5-15(42-3)22-19(13)28(29,23(16)45-22)8-9-31(17)2/h4-6,12,14,17,20-21,23,34-35,41H,7-11H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t12-,14-,17-,20+,21+,23-,28-,29+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid has a molecular weight of 634.59 g/mol, XLogP of -1.79, 11 rotatable bonds, 6 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,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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 140789052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).