[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate

C32H37NO9 — CID 129176912

IUPAC[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
SMILESCC(=O)O[C@@H](C)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(CO)c2O[C@@H]13)c1ccccc1
InChIInChI=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)41-26)40-30(37)27(22-9-7-6-8-10-22)42-29(36)19(2)39-21(4)35/h6-13,19-20,27-28,34,38H,14-17H2,1-5H3/t19-,20+,27-,28-,31-,32+/m0/s1
InChIKeyMOGFZCWHOFXHOI-DXUPJPRNSA-N
MW579.65 g/mol
LogP3.01
Rot. Bonds7

About [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate

[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate (PubChem CID 129176912) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate.

Molecular Properties

Compound Name[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
PubChem CID129176912
Molecular FormulaC32H37NO9
Molecular Weight579.65 g/mol
Exact Mass579.25
IUPAC Name[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
SMILESCC(=O)O[C@@H](C)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(CO)c2O[C@@H]13)c1ccccc1
InChIInChI=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)41-26)40-30(37)27(22-9-7-6-8-10-22)42-29(36)19(2)39-21(4)35/h6-13,19-20,27-28,34,38H,14-17H2,1-5H3/t19-,20+,27-,28-,31-,32+/m0/s1
InChIKeyMOGFZCWHOFXHOI-DXUPJPRNSA-N
XLogP3.01
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?
The IUPAC name of [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate (CID 129176912) is [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate.
What is the SMILES notation for [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?
The canonical SMILES for [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate is CC(=O)O[C@@H](C)C(=O)O[C@H](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 [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?
The InChIKey is MOGFZCWHOFXHOI-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)41-26)40-30(37)27(22-9-7-6-8-10-22)42-29(36)19(2)39-21(4)35/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 [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?
[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate 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 [(1S)-2-[[(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]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 129176912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).