ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C50H62N2O11 — CID 162866471

IUPACethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)C(=C2CC(CO)C(=O)C(c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC2CCCCC2)CC(C2(O)CCCC4CN(CCCOC)CCC42)O3)O1
InChIInChI=1S/C50H62N2O11/c1-3-60-49(57)48-37(27-54)42(32-22-33(26-53)44(56)35(23-32)29-12-13-40-30(21-29)14-17-51-40)43-46(61-34-10-5-4-6-11-34)36-24-41(62-45(36)38(28-55)47(43)63-48)50(58)16-7-9-31-25-52(18-8-20-59-2)19-15-39(31)50/h12-14,17,21,27,31,33-35,39,41,51,53,55,58H,3-11,15-16,18-20,22-26,28H2,1-2H3
InChIKeyJPPFXHQGHYPVQB-UHFFFAOYSA-N
MW867.05 g/mol
LogP6.48
Rot. Bonds13

About ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162866471) has the molecular formula C50H62N2O11 and a molecular weight of 867.05 g/mol. Its IUPAC name is ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162866471
Molecular FormulaC50H62N2O11
Molecular Weight867.05 g/mol
Exact Mass866.44
IUPAC Nameethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)C(=C2CC(CO)C(=O)C(c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC2CCCCC2)CC(C2(O)CCCC4CN(CCCOC)CCC42)O3)O1
InChIInChI=1S/C50H62N2O11/c1-3-60-49(57)48-37(27-54)42(32-22-33(26-53)44(56)35(23-32)29-12-13-40-30(21-29)14-17-51-40)43-46(61-34-10-5-4-6-11-34)36-24-41(62-45(36)38(28-55)47(43)63-48)50(58)16-7-9-31-25-52(18-8-20-59-2)19-15-39(31)50/h12-14,17,21,27,31,33-35,39,41,51,53,55,58H,3-11,15-16,18-20,22-26,28H2,1-2H3
InChIKeyJPPFXHQGHYPVQB-UHFFFAOYSA-N
XLogP6.48
TPSA177.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.05
LogP ≤ 56.48
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 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-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 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162866471) is ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)C(=C2CC(CO)C(=O)C(c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC2CCCCC2)CC(C2(O)CCCC4CN(CCCOC)CCC42)O3)O1.
What is the InChIKey of ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is JPPFXHQGHYPVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N2O11/c1-3-60-49(57)48-37(27-54)42(32-22-33(26-53)44(56)35(23-32)29-12-13-40-30(21-29)14-17-51-40)43-46(61-34-10-5-4-6-11-34)36-24-41(62-45(36)38(28-55)47(43)63-48)50(58)16-7-9-31-25-52(18-8-20-59-2)19-15-39(31)50/h12-14,17,21,27,31,33-35,39,41,51,53,55,58H,3-11,15-16,18-20,22-26,28H2,1-2H3.
What are the key properties of ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 867.05 g/mol, XLogP of 6.48, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyloxy-6-formyl-2-[5-hydroxy-2-(3-methoxypropyl)-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-yl]-9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162866471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).