ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C40H42N2O9 — CID 162829508

IUPACethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CNCC[C@H]21)C3
InChIInChI=1S/C40H42N2O9/c1-3-49-39(46)38-27(19-43)33(23-7-9-31(45)25(16-23)21-6-8-30-22(15-21)10-14-42-30)34-36(48-2)26-17-32(50-35(26)28(20-44)37(34)51-38)40(47)12-4-5-24-18-41-13-11-29(24)40/h4-6,8,10,14-15,19,24-25,29,32,41-42,44,47H,3,7,9,11-13,16-18,20H2,1-2H3/b33-23-/t24-,25+,29-,32+,40-/m1/s1
InChIKeyUTIRHNIOUOXFQP-HUYISIMVSA-N
MW694.78 g/mol
LogP4.59
Rot. Bonds7

About ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162829508) has the molecular formula C40H42N2O9 and a molecular weight of 694.78 g/mol. Its IUPAC name is ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162829508
Molecular FormulaC40H42N2O9
Molecular Weight694.78 g/mol
Exact Mass694.29
IUPAC Nameethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CNCC[C@H]21)C3
InChIInChI=1S/C40H42N2O9/c1-3-49-39(46)38-27(19-43)33(23-7-9-31(45)25(16-23)21-6-8-30-22(15-21)10-14-42-30)34-36(48-2)26-17-32(50-35(26)28(20-44)37(34)51-38)40(47)12-4-5-24-18-41-13-11-29(24)40/h4-6,8,10,14-15,19,24-25,29,32,41-42,44,47H,3,7,9,11-13,16-18,20H2,1-2H3/b33-23-/t24-,25+,29-,32+,40-/m1/s1
InChIKeyUTIRHNIOUOXFQP-HUYISIMVSA-N
XLogP4.59
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.78
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162829508) is ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CNCC[C@H]21)C3.
What is the InChIKey of ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is UTIRHNIOUOXFQP-HUYISIMVSA-N. The full InChI is InChI=1S/C40H42N2O9/c1-3-49-39(46)38-27(19-43)33(23-7-9-31(45)25(16-23)21-6-8-30-22(15-21)10-14-42-30)34-36(48-2)26-17-32(50-35(26)28(20-44)37(34)51-38)40(47)12-4-5-24-18-41-13-11-29(24)40/h4-6,8,10,14-15,19,24-25,29,32,41-42,44,47H,3,7,9,11-13,16-18,20H2,1-2H3/b33-23-/t24-,25+,29-,32+,40-/m1/s1.
What are the key properties of ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 694.78 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-2-[(4aR,5R,8aS)-5-hydroxy-2,3,4,4a,6,8a-hexahydro-1H-isoquinolin-5-yl]-6-formyl-9-(hydroxymethyl)-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162829508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).