[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate

C32H37NO9 — CID 129176924

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate (PubChem CID 129176924) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate
• PubChem CID: 129176924
• Molecular Formula: C32H37NO9
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.25
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate
• SMILES: CC(=O)O[C@H](C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(CO)c2O[C@@H]13)c1ccccc1
• InChI: InChI=1S/C32H37NO9/c1-18-11-12-23(17-34)26-25(18)31-15-16-33(5)20(3)32(31,38)14-13-24(28(31)42-26)41-29(36)19(2)39-30(37)27(40-21(4)35)22-9-7-6-8-10-22/h6-13,19-20,27-28,34,38H,14-17H2,1-5H3/t19-,20+,27-,28-,31-,32+/m0/s1
• InChIKey: PRROSKXPWMLQMO-DXUPJPRNSA-N
• XLogP: 3.01
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate (CID 129176924) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate is CC(=O)O[C@H](C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(CO)c2O[C@@H]13)c1ccccc1.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate?

The InChIKey is PRROSKXPWMLQMO-DXUPJPRNSA-N. The full InChI is InChI=1S/C32H37NO9/c1-18-11-12-23(17-34)26-25(18)31-15-16-33(5)20(3)32(31,38)14-13-24(28(31)42-26)41-29(36)19(2)39-30(37)27(40-21(4)35)22-9-7-6-8-10-22/h6-13,19-20,27-28,34,38H,14-17H2,1-5H3/t19-,20+,27-,28-,31-,32+/m0/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate?

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate has a molecular weight of 579.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate is sourced from PubChem (CID 129176924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).