5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

C33H43NO6 — CID 162855363

IUPAC5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCCN3C(C(O)CC4CCCC4)CC(Cc4ccccc4)CC3C2C1C
InChIInChI=1S/C33H43NO6/c1-20-29-26-17-23(15-21-9-4-3-5-10-21)16-25(27(36)18-22-11-6-7-12-22)34(26)14-8-13-28(29)39-30(20)32-31(38-2)24(19-35)33(37)40-32/h3-5,9-10,13,20,22-23,25-27,29,35-36H,6-8,11-12,14-19H2,1-2H3
InChIKeyIADOPHKUDXMDGX-UHFFFAOYSA-N
MW549.71 g/mol
LogP4.85
Rot. Bonds7

About 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (PubChem CID 162855363) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.

Molecular Properties

Compound Name5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
PubChem CID162855363
Molecular FormulaC33H43NO6
Molecular Weight549.71 g/mol
Exact Mass549.31
IUPAC Name5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCCN3C(C(O)CC4CCCC4)CC(Cc4ccccc4)CC3C2C1C
InChIInChI=1S/C33H43NO6/c1-20-29-26-17-23(15-21-9-4-3-5-10-21)16-25(27(36)18-22-11-6-7-12-22)34(26)14-8-13-28(29)39-30(20)32-31(38-2)24(19-35)33(37)40-32/h3-5,9-10,13,20,22-23,25-27,29,35-36H,6-8,11-12,14-19H2,1-2H3
InChIKeyIADOPHKUDXMDGX-UHFFFAOYSA-N
XLogP4.85
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S,2R,3S,11S,13S)-13-benzyl-11-[(1S)-1-hydroxy-2-[(4S)-spiro[4.4]nonan-4-yl]ethyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 162794466
(5Z)-5-[(1S,2R,3S,11S,13R)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162791182
5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162791613
5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163140382
(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162794351
3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
CID 163144434
3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one
CID 163178181
5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163075271
5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163117104
5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one
CID 163168244
2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
2-amino-1-(3-benzylpiperidin-1-yl)-3-methoxypropan-1-one
CID 120989216

Frequently Asked Questions

What is the IUPAC name of 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The IUPAC name of 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (CID 162855363) is 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.
What is the SMILES notation for 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The canonical SMILES for 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is COC1=C(CO)C(=O)OC1=C1OC2=CCCN3C(C(O)CC4CCCC4)CC(Cc4ccccc4)CC3C2C1C.
What is the InChIKey of 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The InChIKey is IADOPHKUDXMDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO6/c1-20-29-26-17-23(15-21-9-4-3-5-10-21)16-25(27(36)18-22-11-6-7-12-22)34(26)14-8-13-28(29)39-30(20)32-31(38-2)24(19-35)33(37)40-32/h3-5,9-10,13,20,22-23,25-27,29,35-36H,6-8,11-12,14-19H2,1-2H3.
What are the key properties of 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one has a molecular weight of 549.71 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is sourced from PubChem (CID 162855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).