ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C46H50N2O9 — CID 163097010

IUPACethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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@](C)(O)[C@@H]1CCN[C@H](CCc2ccccc2)C1)C3
InChIInChI=1S/C46H50N2O9/c1-4-55-45(52)44-34(24-49)39(29-12-15-37(51)32(21-29)27-11-14-36-28(20-27)16-18-48-36)40-42(54-3)33-23-38(56-41(33)35(25-50)43(40)57-44)46(2,53)30-17-19-47-31(22-30)13-10-26-8-6-5-7-9-26/h5-9,11,14,16,18,20,24,30-32,38,47-48,50,53H,4,10,12-13,15,17,19,21-23,25H2,1-3H3/b39-29-/t30-,31-,32+,38+,46-/m1/s1
InChIKeyKOKCMPXWYOVPLN-BCPBQNCASA-N
MW774.91 g/mol
LogP6.42
Rot. Bonds11

About ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163097010) has the molecular formula C46H50N2O9 and a molecular weight of 774.91 g/mol. Its IUPAC name is ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163097010
Molecular FormulaC46H50N2O9
Molecular Weight774.91 g/mol
Exact Mass774.35
IUPAC Nameethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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@](C)(O)[C@@H]1CCN[C@H](CCc2ccccc2)C1)C3
InChIInChI=1S/C46H50N2O9/c1-4-55-45(52)44-34(24-49)39(29-12-15-37(51)32(21-29)27-11-14-36-28(20-27)16-18-48-36)40-42(54-3)33-23-38(56-41(33)35(25-50)43(40)57-44)46(2,53)30-17-19-47-31(22-30)13-10-26-8-6-5-7-9-26/h5-9,11,14,16,18,20,24,30-32,38,47-48,50,53H,4,10,12-13,15,17,19,21-23,25H2,1-3H3/b39-29-/t30-,31-,32+,38+,46-/m1/s1
InChIKeyKOKCMPXWYOVPLN-BCPBQNCASA-N
XLogP6.42
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163097010) is ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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@](C)(O)[C@@H]1CCN[C@H](CCc2ccccc2)C1)C3.
What is the InChIKey of ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is KOKCMPXWYOVPLN-BCPBQNCASA-N. The full InChI is InChI=1S/C46H50N2O9/c1-4-55-45(52)44-34(24-49)39(29-12-15-37(51)32(21-29)27-11-14-36-28(20-27)16-18-48-36)40-42(54-3)33-23-38(56-41(33)35(25-50)43(40)57-44)46(2,53)30-17-19-47-31(22-30)13-10-26-8-6-5-7-9-26/h5-9,11,14,16,18,20,24,30-32,38,47-48,50,53H,4,10,12-13,15,17,19,21-23,25H2,1-3H3/b39-29-/t30-,31-,32+,38+,46-/m1/s1.
What are the key properties of ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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 774.91 g/mol, XLogP of 6.42, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-6-formyl-9-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(2R,4R)-2-(2-phenylethyl)piperidin-4-yl]ethyl]-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 163097010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).