(3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid

C33H37NO11 — CID 129184517

About (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid

(3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid (PubChem CID 129184517) has the molecular formula C33H37NO11 and a molecular weight of 623.66 g/mol. Its IUPAC name is (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid
• PubChem CID: 129184517
• Molecular Formula: C33H37NO11
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.24
• IUPAC Name: (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid
• SMILES: COc1ccc(C)c2c1O[C@H]1C(OC(=O)[C@@H](OC(=O)[C@H](CC(=O)O)OC(C)=O)c3ccccc3)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213
• InChI: InChI=1S/C33H37NO11/c1-18-11-12-22(41-5)28-26(18)32-15-16-34(4)19(2)33(32,40)14-13-23(29(32)44-28)43-31(39)27(21-9-7-6-8-10-21)45-30(38)24(17-25(36)37)42-20(3)35/h6-13,19,24,27,29,40H,14-17H2,1-5H3,(H,36,37)/t19-,24+,27+,29+,32+,33-/m1/s1
• InChIKey: IQALHYACOZCRKH-JUUMQUMFSA-N
• XLogP: 2.98
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid (CID 129184517) is (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid is COc1ccc(C)c2c1O[C@H]1C(OC(=O)[C@@H](OC(=O)[C@H](CC(=O)O)OC(C)=O)c3ccccc3)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213.

What is the InChIKey of (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid?

The InChIKey is IQALHYACOZCRKH-JUUMQUMFSA-N. The full InChI is InChI=1S/C33H37NO11/c1-18-11-12-22(41-5)28-26(18)32-15-16-34(4)19(2)33(32,40)14-13-23(29(32)44-28)43-31(39)27(21-9-7-6-8-10-21)45-30(38)24(17-25(36)37)42-20(3)35/h6-13,19,24,27,29,40H,14-17H2,1-5H3,(H,36,37)/t19-,24+,27+,29+,32+,33-/m1/s1.

What are the key properties of (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid?

(3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid has a molecular weight of 623.66 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-3-acetyloxy-4-oxobutanoic acid is sourced from PubChem (CID 129184517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).