[(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

C29H32N2O7 — CID 129181500

IUPAC[(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
SMILESCOc1ccc2c3c1OC1C(OC(=O)CCNC(=O)[C@@H](O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CCC314
InChIInChI=1S/C29H32N2O7/c1-31-15-13-28-23-18-8-9-19(36-2)25(23)38-26(28)20(10-12-29(28,35)21(31)16-18)37-22(32)11-14-30-27(34)24(33)17-6-4-3-5-7-17/h3-10,21,24,26,33,35H,11-16H2,1-2H3,(H,30,34)/t21-,24+,26?,28?,29-/m1/s1
InChIKeyBYULWYYTZSTSNJ-SQCYTVRRSA-N
MW520.58 g/mol
LogP1.76
Rot. Bonds7

About [(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

[(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 (PubChem CID 129181500) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129181500
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name[(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
SMILESCOc1ccc2c3c1OC1C(OC(=O)CCNC(=O)[C@@H](O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CCC314
InChIInChI=1S/C29H32N2O7/c1-31-15-13-28-23-18-8-9-19(36-2)25(23)38-26(28)20(10-12-29(28,35)21(31)16-18)37-22(32)11-14-30-27(34)24(33)17-6-4-3-5-7-17/h3-10,21,24,26,33,35H,11-16H2,1-2H3,(H,30,34)/t21-,24+,26?,28?,29-/m1/s1
InChIKeyBYULWYYTZSTSNJ-SQCYTVRRSA-N
XLogP1.76
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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] (2R)-2-hydroxy-2-phenylacetate
CID 140789534
[(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] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate
CID 129184172
2-hydroxypropan-2-yl 4-[[3-[[(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]-3-oxopropyl]amino]-4-oxobutanoate
CID 129184157
4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 140789150
[(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
2-hydroxypropan-2-yl 4-[[3-[(1R)-2-[[(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]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoate
CID 129184146
(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
[(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] 2-[2-[2-[[(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-oxoethoxy]ethoxy]acetate
CID 71188057
(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetic acid
CID 122671112
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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid
CID 129161699
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c3c1OC1C(OC(=O)CCNC(=O)[C@@H](O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)N(C)CCC314.
What is the InChIKey of [(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?
The InChIKey is BYULWYYTZSTSNJ-SQCYTVRRSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-31-15-13-28-23-18-8-9-19(36-2)25(23)38-26(28)20(10-12-29(28,35)21(31)16-18)37-22(32)11-14-30-27(34)24(33)17-6-4-3-5-7-17/h3-10,21,24,26,33,35H,11-16H2,1-2H3,(H,30,34)/t21-,24+,26?,28?,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.58 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).