(2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid

C27H32N2O12 — CID 122671571

About (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid

(2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid (PubChem CID 122671571) has the molecular formula C27H32N2O12 and a molecular weight of 576.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid
• PubChem CID: 122671571
• Molecular Formula: C27H32N2O12
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.20
• IUPAC Name: (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
• InChI: InChI=1S/C27H32N2O12/c1-11(23(34)35)28-22(33)12(2)39-24(36)18(31)19(32)25(37)40-15-6-7-27(38)16-10-13-4-5-14(30)20-17(13)26(27,21(15)41-20)8-9-29(16)3/h4-6,11-12,16,18-19,21,30-32,38H,7-10H2,1-3H3,(H,28,33)(H,34,35)/t11-,12-,16+,18+,19+,21-,26-,27+/m0/s1
• InChIKey: DQEYZNMPXCNSQB-IKIXUPJLSA-N
• XLogP: -1.54
• TPSA: 212.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid (CID 122671571) is (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid is C[C@H](NC(=O)[C@H](C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid?

The InChIKey is DQEYZNMPXCNSQB-IKIXUPJLSA-N. The full InChI is InChI=1S/C27H32N2O12/c1-11(23(34)35)28-22(33)12(2)39-24(36)18(31)19(32)25(37)40-15-6-7-27(38)16-10-13-4-5-14(30)20-17(13)26(27,21(15)41-20)8-9-29(16)3/h4-6,11-12,16,18-19,21,30-32,38H,7-10H2,1-3H3,(H,28,33)(H,34,35)/t11-,12-,16+,18+,19+,21-,26-,27+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid?

(2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid has a molecular weight of 576.56 g/mol, XLogP of -1.54, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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]propanoic acid is sourced from PubChem (CID 122671571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).