[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

C42H47NO8 — CID 162836997

IUPAC[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
SMILESCOc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)c(CN[C@@H](c2cccc(CO)c2)C2CCCCC2)cc1O
InChIInChI=1S/C42H47NO8/c1-24(45)50-23-35-33-15-14-31-32(13-12-27-17-30(46)19-38(49-3)39(27)31)41(33)51-42(35)34-20-37(48-2)36(47)18-29(34)21-43-40(26-9-5-4-6-10-26)28-11-7-8-25(16-28)22-44/h7-8,11,14-20,26,35,40,42-44,46-47H,4-6,9-10,12-13,21-23H2,1-3H3/t35-,40-,42-/m1/s1
InChIKeyMVVLRNXFWUYRPH-LSCFTHCESA-N
MW693.84 g/mol
LogP7.56
Rot. Bonds11

About [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (PubChem CID 162836997) has the molecular formula C42H47NO8 and a molecular weight of 693.84 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
PubChem CID162836997
Molecular FormulaC42H47NO8
Molecular Weight693.84 g/mol
Exact Mass693.33
IUPAC Name[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
SMILESCOc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)c(CN[C@@H](c2cccc(CO)c2)C2CCCCC2)cc1O
InChIInChI=1S/C42H47NO8/c1-24(45)50-23-35-33-15-14-31-32(13-12-27-17-30(46)19-38(49-3)39(27)31)41(33)51-42(35)34-20-37(48-2)36(47)18-29(34)21-43-40(26-9-5-4-6-10-26)28-11-7-8-25(16-28)22-44/h7-8,11,14-20,26,35,40,42-44,46-47H,4-6,9-10,12-13,21-23H2,1-3H3/t35-,40-,42-/m1/s1
InChIKeyMVVLRNXFWUYRPH-LSCFTHCESA-N
XLogP7.56
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The IUPAC name of [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (CID 162836997) is [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is COc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@H]2COC(C)=O)c(CN[C@@H](c2cccc(CO)c2)C2CCCCC2)cc1O.
What is the InChIKey of [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The InChIKey is MVVLRNXFWUYRPH-LSCFTHCESA-N. The full InChI is InChI=1S/C42H47NO8/c1-24(45)50-23-35-33-15-14-31-32(13-12-27-17-30(46)19-38(49-3)39(27)31)41(33)51-42(35)34-20-37(48-2)36(47)18-29(34)21-43-40(26-9-5-4-6-10-26)28-11-7-8-25(16-28)22-44/h7-8,11,14-20,26,35,40,42-44,46-47H,4-6,9-10,12-13,21-23H2,1-3H3/t35-,40-,42-/m1/s1.
What are the key properties of [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate has a molecular weight of 693.84 g/mol, XLogP of 7.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is sourced from PubChem (CID 162836997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).