(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate

C33H38N2O9 — CID 122670973

IUPAC(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)C(OC(=O)OC(C)(C)C)c2ccccc2)=CCC3(O)C1C5
InChIInChI=1S/C33H38N2O9/c1-31(2,3)44-30(39)43-26(19-8-6-5-7-9-19)29(38)34-16-13-24(37)41-22-12-14-33(40)23-18-20-10-11-21(36)27-25(20)32(33,28(22)42-27)15-17-35(23)4/h5-12,23,26,28,36,40H,13-18H2,1-4H3,(H,34,38)
InChIKeyXCECANGXIWHAGN-UHFFFAOYSA-N
MW606.67 g/mol
LogP3.41
Rot. Bonds7

About (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate

(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate (PubChem CID 122670973) has the molecular formula C33H38N2O9 and a molecular weight of 606.67 g/mol. Its IUPAC name is (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Name(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate
PubChem CID122670973
Molecular FormulaC33H38N2O9
Molecular Weight606.67 g/mol
Exact Mass606.26
IUPAC Name(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate
SMILESCN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)C(OC(=O)OC(C)(C)C)c2ccccc2)=CCC3(O)C1C5
InChIInChI=1S/C33H38N2O9/c1-31(2,3)44-30(39)43-26(19-8-6-5-7-9-19)29(38)34-16-13-24(37)41-22-12-14-33(40)23-18-20-10-11-21(36)27-25(20)32(33,28(22)42-27)15-17-35(23)4/h5-12,23,26,28,36,40H,13-18H2,1-4H3,(H,34,38)
InChIKeyXCECANGXIWHAGN-UHFFFAOYSA-N
XLogP3.41
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate with MolForge

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Related Compounds

4-O-[(4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-(2-methylpropyl) (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate
CID 129211386
[(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
(2S)-2-[(2S)-2-[4-[[(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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789230
(2S)-2-[(2S)-2-[4-[[(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]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 140789242
(2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-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]-2-hydroxy-4-oxobutanoic acid
CID 129181143
(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
4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate
CID 122682098
[(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
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
(E)-4-[[3-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 129175338
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
[(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

Frequently Asked Questions

What is the IUPAC name of (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate?
The IUPAC name of (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate (CID 122670973) is (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate is CN1CCC23c4c5ccc(O)c4OC2C(OC(=O)CCNC(=O)C(OC(=O)OC(C)(C)C)c2ccccc2)=CCC3(O)C1C5.
What is the InChIKey of (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate?
The InChIKey is XCECANGXIWHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O9/c1-31(2,3)44-30(39)43-26(19-8-6-5-7-9-19)29(38)34-16-13-24(37)41-22-12-14-33(40)23-18-20-10-11-21(36)27-25(20)32(33,28(22)42-27)15-17-35(23)4/h5-12,23,26,28,36,40H,13-18H2,1-4H3,(H,34,38).
What are the key properties of (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate?
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate has a molecular weight of 606.67 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 3-[[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 122670973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).