(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid

C26H33NO10 — CID 129183759

About (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid

(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 129183759) has the molecular formula C26H33NO10 and a molecular weight of 519.55 g/mol. Its IUPAC name is (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
• PubChem CID: 129183759
• Molecular Formula: C26H33NO10
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
• SMILES: COc1ccc(C)c2c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213
• InChI: InChI=1S/C26H33NO10/c1-13-6-7-17(34-5)21-20(13)25-10-11-27(4)15(3)26(25,33)9-8-18(22(25)37-21)36-23(31)14(2)35-24(32)16(28)12-19(29)30/h6-8,14-16,22,28,33H,9-12H2,1-5H3,(H,29,30)/t14-,15+,16-,22-,25-,26+/m0/s1
• InChIKey: BLYAZTKYMMEYMP-KWGRFNRISA-N
• XLogP: 1.06
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid (CID 129183759) is (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid is COc1ccc(C)c2c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213.

What is the InChIKey of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?

The InChIKey is BLYAZTKYMMEYMP-KWGRFNRISA-N. The full InChI is InChI=1S/C26H33NO10/c1-13-6-7-17(34-5)21-20(13)25-10-11-27(4)15(3)26(25,33)9-8-18(22(25)37-21)36-23(31)14(2)35-24(32)16(28)12-19(29)30/h6-8,14-16,22,28,33H,9-12H2,1-5H3,(H,29,30)/t14-,15+,16-,22-,25-,26+/m0/s1.

What are the key properties of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid?

(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 519.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129183759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).