[(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

C30H33NO8 — CID 129175777

IUPAC[(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
SMILESC[C@@H](O)CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1
InChIInChI=1S/C30H33NO8/c1-17(33)14-23(34)38-26(18-6-4-3-5-7-18)28(35)37-21-10-11-30(36)22-15-19-8-9-20(16-32)25-24(19)29(30,27(21)39-25)12-13-31(22)2/h3-10,17,22,26-27,32-33,36H,11-16H2,1-2H3/t17-,22-,26+,27?,29?,30-/m1/s1
InChIKeyJEOJPGVSEBFETA-DZIOOMMUSA-N
MW535.59 g/mol
LogP2.06
Rot. Bonds7

About [(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

[(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 (PubChem CID 129175777) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129175777
Molecular FormulaC30H33NO8
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name[(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
SMILESC[C@@H](O)CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1
InChIInChI=1S/C30H33NO8/c1-17(33)14-23(34)38-26(18-6-4-3-5-7-18)28(35)37-21-10-11-30(36)22-15-19-8-9-20(16-32)25-24(19)29(30,27(21)39-25)12-13-31(22)2/h3-10,17,22,26-27,32-33,36H,11-16H2,1-2H3/t17-,22-,26+,27?,29?,30-/m1/s1
InChIKeyJEOJPGVSEBFETA-DZIOOMMUSA-N
XLogP2.06
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2S)-1-[[(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]-1-oxopropan-2-yl] (3R)-3-hydroxybutanoate
CID 129175768
[(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)-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
[(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-(3-aminopropanoyloxy)propanoate
CID 122681499
(3S)-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]-3-methyl-4-oxobutanoic acid
CID 122681477
(2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
CID 122681336
(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-acetyloxy-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129177020
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](O)CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4C2(CCN3C)C1O5)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is JEOJPGVSEBFETA-DZIOOMMUSA-N. The full InChI is InChI=1S/C30H33NO8/c1-17(33)14-23(34)38-26(18-6-4-3-5-7-18)28(35)37-21-10-11-30(36)22-15-19-8-9-20(16-32)25-24(19)29(30,27(21)39-25)12-13-31(22)2/h3-10,17,22,26-27,32-33,36H,11-16H2,1-2H3/t17-,22-,26+,27?,29?,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 535.59 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129175777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).