(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate

C32H43N3O9 — CID 129161775

IUPAC(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate
SMILESCOc1ccc2c3c1OC1C(OC(=O)C(C)OC(=O)CCNC(=O)C(CC(C)C)NC(C)=O)=CCC4(O)C(C2)N(C)CCC314
InChIInChI=1S/C32H43N3O9/c1-17(2)15-21(34-19(4)36)29(38)33-13-10-25(37)42-18(3)30(39)43-23-9-11-32(40)24-16-20-7-8-22(41-6)27-26(20)31(32,28(23)44-27)12-14-35(24)5/h7-9,17-18,21,24,28,40H,10-16H2,1-6H3,(H,33,38)(H,34,36)
InChIKeyFCIQEQHZDINWMI-UHFFFAOYSA-N
MW613.71 g/mol
LogP1.50
Rot. Bonds11

About (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate

(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate (PubChem CID 129161775) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate.

Molecular Properties

Compound Name(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate
PubChem CID129161775
Molecular FormulaC32H43N3O9
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC Name(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate
SMILESCOc1ccc2c3c1OC1C(OC(=O)C(C)OC(=O)CCNC(=O)C(CC(C)C)NC(C)=O)=CCC4(O)C(C2)N(C)CCC314
InChIInChI=1S/C32H43N3O9/c1-17(2)15-21(34-19(4)36)29(38)33-13-10-25(37)42-18(3)30(39)43-23-9-11-32(40)24-16-20-7-8-22(41-6)27-26(20)31(32,28(23)44-27)12-14-35(24)5/h7-9,17-18,21,24,28,40H,10-16H2,1-6H3,(H,33,38)(H,34,36)
InChIKeyFCIQEQHZDINWMI-UHFFFAOYSA-N
XLogP1.50
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate with MolForge

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Related Compounds

[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
CID 140789064
bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647
[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
CID 140789355
tert-butyl (4S)-5-[[3-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 140789225
(2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129210841
[(2S)-1-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoate
CID 129211303
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyloxy]propanoate
CID 122670605
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyloxy]propanoate;methane
CID 159075311
4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoyloxy]-4-oxobutanoic acid
CID 129161766
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 122671600
[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 140789040

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate?
The IUPAC name of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate (CID 129161775) is (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate.
What is the SMILES notation for (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate?
The canonical SMILES for (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate is COc1ccc2c3c1OC1C(OC(=O)C(C)OC(=O)CCNC(=O)C(CC(C)C)NC(C)=O)=CCC4(O)C(C2)N(C)CCC314.
What is the InChIKey of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate?
The InChIKey is FCIQEQHZDINWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-17(2)15-21(34-19(4)36)29(38)33-13-10-25(37)42-18(3)30(39)43-23-9-11-32(40)24-16-20-7-8-22(41-6)27-26(20)31(32,28(23)44-27)12-14-35(24)5/h7-9,17-18,21,24,28,40H,10-16H2,1-6H3,(H,33,38)(H,34,36).
What are the key properties of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate?
(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate has a molecular weight of 613.71 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[3-[(2-acetamido-4-methylpentanoyl)amino]propanoyloxy]propanoate is sourced from PubChem (CID 129161775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).