[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate

C43H65NO7 — CID 129199092

About [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate

[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate (PubChem CID 129199092) has the molecular formula C43H65NO7 and a molecular weight of 707.99 g/mol. Its IUPAC name is [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate
• PubChem CID: 129199092
• Molecular Formula: C43H65NO7
• Molecular Weight: 707.99 g/mol
• Exact Mass: 707.48
• IUPAC Name: [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)C[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C43H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)28-31(3)40(46)49-32(4)41(47)50-35-24-25-43(48)36-29-33-23-22-30(2)38-37(33)42(43,39(35)51-38)26-27-44(36)5/h22-24,31-32,36,39,48H,6-21,25-29H2,1-5H3/t31-,32+,36-,39+,42+,43-/m1/s1
• InChIKey: MOIDAVZDNAAVGA-KPDPDZEYSA-N
• XLogP: 8.60
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.99
LogP ≤ 5	8.60
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-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate?

The IUPAC name of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate (CID 129199092) is [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate.

What is the SMILES notation for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate?

The canonical SMILES for [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate is CCCCCCCCCCCCCCCCCC(=O)C[C@@H](C)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate?

The InChIKey is MOIDAVZDNAAVGA-KPDPDZEYSA-N. The full InChI is InChI=1S/C43H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)28-31(3)40(46)49-32(4)41(47)50-35-24-25-43(48)36-29-33-23-22-30(2)38-37(33)42(43,39(35)51-38)26-27-44(36)5/h22-24,31-32,36,39,48H,6-21,25-29H2,1-5H3/t31-,32+,36-,39+,42+,43-/m1/s1.

What are the key properties of [(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate?

[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate has a molecular weight of 707.99 g/mol, XLogP of 8.60, 22 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-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2R)-2-methyl-4-oxohenicosanoate is sourced from PubChem (CID 129199092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).