ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C42H49NO11 — CID 163136228

IUPACethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3
InChIInChI=1S/C42H49NO11/c1-3-51-41(49)40-30(21-46)34(25-17-26(20-45)36(48)28(18-25)23-10-11-32-24(16-23)12-13-43-32)35-38(52-15-7-14-44)29-19-33(42(2,50)27-8-5-4-6-9-27)53-37(29)31(22-47)39(35)54-40/h10-12,16,21,26-28,33,44-45,47,50H,3-9,13-15,17-20,22H2,1-2H3/b34-25-/t26-,28-,33+,42-/m1/s1
InChIKeyIBAKKZGTJHKYHW-RFJRAFBZSA-N
MW743.85 g/mol
LogP2.91
Rot. Bonds12

About ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163136228) has the molecular formula C42H49NO11 and a molecular weight of 743.85 g/mol. Its IUPAC name is ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163136228
Molecular FormulaC42H49NO11
Molecular Weight743.85 g/mol
Exact Mass743.33
IUPAC Nameethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3
InChIInChI=1S/C42H49NO11/c1-3-51-41(49)40-30(21-46)34(25-17-26(20-45)36(48)28(18-25)23-10-11-32-24(16-23)12-13-43-32)35-38(52-15-7-14-44)29-19-33(42(2,50)27-8-5-4-6-9-27)53-37(29)31(22-47)39(35)54-40/h10-12,16,21,26-28,33,44-45,47,50H,3-9,13-15,17-20,22H2,1-2H3/b34-25-/t26-,28-,33+,42-/m1/s1
InChIKeyIBAKKZGTJHKYHW-RFJRAFBZSA-N
XLogP2.91
TPSA181.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-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,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163136228) is ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3.
What is the InChIKey of ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is IBAKKZGTJHKYHW-RFJRAFBZSA-N. The full InChI is InChI=1S/C42H49NO11/c1-3-51-41(49)40-30(21-46)34(25-17-26(20-45)36(48)28(18-25)23-10-11-32-24(16-23)12-13-43-32)35-38(52-15-7-14-44)29-19-33(42(2,50)27-8-5-4-6-9-27)53-37(29)31(22-47)39(35)54-40/h10-12,16,21,26-28,33,44-45,47,50H,3-9,13-15,17-20,22H2,1-2H3/b34-25-/t26-,28-,33+,42-/m1/s1.
What are the key properties of ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 743.85 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-2-[(1R)-1-cyclohexyl-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[(3R,5R)-3-(hydroxymethyl)-5-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-(3-hydroxypropoxy)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163136228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).