[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate

C29H32N2O7 — CID 122681530

IUPAC[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate
SMILESCN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CCNC(=O)[C@H](O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C29H32N2O7/c1-31-14-12-28-23-18-7-8-19(16-32)25(23)38-26(28)20(9-11-29(28,36)21(31)15-18)37-22(33)10-13-30-27(35)24(34)17-5-3-2-4-6-17/h2-9,21,24,26,32,34,36H,10-16H2,1H3,(H,30,35)/t21-,24-,26+,28+,29-/m1/s1
InChIKeyPQVMSQGMAIFJDB-ASFUVMHCSA-N
MW520.58 g/mol
LogP1.24
Rot. Bonds7

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate (PubChem CID 122681530) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate
PubChem CID122681530
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate
SMILESCN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CCNC(=O)[C@H](O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C29H32N2O7/c1-31-14-12-28-23-18-7-8-19(16-32)25(23)38-26(28)20(9-11-29(28,36)21(31)15-18)37-22(33)10-13-30-27(35)24(34)17-5-3-2-4-6-17/h2-9,21,24,26,32,34,36H,10-16H2,1H3,(H,30,35)/t21-,24-,26+,28+,29-/m1/s1
InChIKeyPQVMSQGMAIFJDB-ASFUVMHCSA-N
XLogP1.24
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate with MolForge

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Related Compounds

[(4R,4aS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 129181500
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 122681483
(2S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 122681532
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetaldehyde
CID 161194803
[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate
CID 122681535
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
CID 122682297
[(1R)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-aminopropanoate
CID 122681552
[(1S)-2-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (3R)-3-hydroxybutanoate
CID 129175777
(2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 129177036
(2R)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;(2S)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-methyl-4-oxobutanoic acid;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-phenylpropanoate;[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-phenylpropanoate
CID 161388550
[(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] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 140789511
(2S)-2-[4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129175682

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate?
The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate (CID 122681530) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate is CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CCNC(=O)[C@H](O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate?
The InChIKey is PQVMSQGMAIFJDB-ASFUVMHCSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-31-14-12-28-23-18-7-8-19(16-32)25(23)38-26(28)20(9-11-29(28,36)21(31)15-18)37-22(33)10-13-30-27(35)24(34)17-5-3-2-4-6-17/h2-9,21,24,26,32,34,36H,10-16H2,1H3,(H,30,35)/t21-,24-,26+,28+,29-/m1/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate?
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate has a molecular weight of 520.58 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 122681530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).