[(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

C26H32N2O9 — CID 129181096

IUPAC[(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
SMILESC[C@H](O)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C26H32N2O9/c1-13(29)23(32)27-10-7-19(31)35-14(2)24(33)36-17-6-8-26(34)18-12-15-4-5-16(30)21-20(15)25(26,22(17)37-21)9-11-28(18)3/h4-6,13-14,18,22,29-30,34H,7-12H2,1-3H3,(H,27,32)/t13-,14-,18+,22?,25?,26+/m0/s1
InChIKeyKTXDYLADAZKVQT-PTFZQETISA-N
MW516.55 g/mol
LogP0.03
Rot. Bonds7

About [(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

[(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 (PubChem CID 129181096) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129181096
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name[(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
SMILESC[C@H](O)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C26H32N2O9/c1-13(29)23(32)27-10-7-19(31)35-14(2)24(33)36-17-6-8-26(34)18-12-15-4-5-16(30)21-20(15)25(26,22(17)37-21)9-11-28(18)3/h4-6,13-14,18,22,29-30,34H,7-12H2,1-3H3,(H,27,32)/t13-,14-,18+,22?,25?,26+/m0/s1
InChIKeyKTXDYLADAZKVQT-PTFZQETISA-N
XLogP0.03
TPSA154.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
(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
tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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 122671141
1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl butanedioate
CID 129177209
[(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
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129184802
(2R,3R)-4-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 140789219
[(2S)-1-[[(4R,4aS,7aR)-4a,9-dihydroxy-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-acetyloxypropanoate
CID 129184819
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-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-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2,4-dimethylpentanoate
CID 129175391
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](O)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5.
What is the InChIKey of [(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?
The InChIKey is KTXDYLADAZKVQT-PTFZQETISA-N. The full InChI is InChI=1S/C26H32N2O9/c1-13(29)23(32)27-10-7-19(31)35-14(2)24(33)36-17-6-8-26(34)18-12-15-4-5-16(30)21-20(15)25(26,22(17)37-21)9-11-28(18)3/h4-6,13-14,18,22,29-30,34H,7-12H2,1-3H3,(H,27,32)/t13-,14-,18+,22?,25?,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 516.55 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129181096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).