[(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] octadecanoate

C40H63NO7 — CID 129184411

About [(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] octadecanoate

[(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] octadecanoate (PubChem CID 129184411) has the molecular formula C40H63NO7 and a molecular weight of 669.94 g/mol. Its IUPAC name is [(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] octadecanoate.

Molecular Properties

• Compound Name: [(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] octadecanoate
• PubChem CID: 129184411
• Molecular Formula: C40H63NO7
• Molecular Weight: 669.94 g/mol
• Exact Mass: 669.46
• IUPAC Name: [(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] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(OC)c2O[C@@H]13
• InChI: InChI=1S/C40H63NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-30(3)38(43)47-33-25-26-40(44)31(4)41(5)28-27-39(40)35-29(2)23-24-32(45-6)36(35)48-37(33)39/h23-25,30-31,37,44H,7-22,26-28H2,1-6H3/t30-,31+,37-,39-,40+/m0/s1
• InChIKey: GDUOSRJQDNDQNV-TURAEZPDSA-N
• XLogP: 8.48
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.94
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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] octadecanoate?

The IUPAC name of [(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] octadecanoate (CID 129184411) is [(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] octadecanoate.

What is the SMILES notation for [(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] octadecanoate?

The canonical SMILES for [(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] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(OC)c2O[C@@H]13.

What is the InChIKey of [(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] octadecanoate?

The InChIKey is GDUOSRJQDNDQNV-TURAEZPDSA-N. The full InChI is InChI=1S/C40H63NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-30(3)38(43)47-33-25-26-40(44)31(4)41(5)28-27-39(40)35-29(2)23-24-32(45-6)36(35)48-37(33)39/h23-25,30-31,37,44H,7-22,26-28H2,1-6H3/t30-,31+,37-,39-,40+/m0/s1.

What are the key properties of [(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] octadecanoate?

[(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] octadecanoate has a molecular weight of 669.94 g/mol, XLogP of 8.48, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] octadecanoate is sourced from PubChem (CID 129184411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).