ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate

C34H33N3O6 — CID 57338714

IUPACethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate
SMILESCCOC(=O)C1(C)CCC2C3=C(ON21)c1ccccc1C(=O)N(CC1CC(c2ccc(CO)cc2)=NO1)c1ccccc13
InChIInChI=1S/C34H33N3O6/c1-3-41-33(40)34(2)17-16-29-30-26-10-6-7-11-28(26)36(32(39)25-9-5-4-8-24(25)31(30)43-37(29)34)19-23-18-27(35-42-23)22-14-12-21(20-38)13-15-22/h4-15,23,29,38H,3,16-20H2,1-2H3
InChIKeyQXFOSKGRDIMXDS-UHFFFAOYSA-N
MW579.65 g/mol
LogP4.93
Rot. Bonds6

About ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate

ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate (PubChem CID 57338714) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate.

Molecular Properties

Compound Nameethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate
PubChem CID57338714
Molecular FormulaC34H33N3O6
Molecular Weight579.65 g/mol
Exact Mass579.24
IUPAC Nameethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate
SMILESCCOC(=O)C1(C)CCC2C3=C(ON21)c1ccccc1C(=O)N(CC1CC(c2ccc(CO)cc2)=NO1)c1ccccc13
InChIInChI=1S/C34H33N3O6/c1-3-41-33(40)34(2)17-16-29-30-26-10-6-7-11-28(26)36(32(39)25-9-5-4-8-24(25)31(30)43-37(29)34)19-23-18-27(35-42-23)22-14-12-21(20-38)13-15-22/h4-15,23,29,38H,3,16-20H2,1-2H3
InChIKeyQXFOSKGRDIMXDS-UHFFFAOYSA-N
XLogP4.93
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate?
The IUPAC name of ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate (CID 57338714) is ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate.
What is the SMILES notation for ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate?
The canonical SMILES for ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate is CCOC(=O)C1(C)CCC2C3=C(ON21)c1ccccc1C(=O)N(CC1CC(c2ccc(CO)cc2)=NO1)c1ccccc13.
What is the InChIKey of ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate?
The InChIKey is QXFOSKGRDIMXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-3-41-33(40)34(2)17-16-29-30-26-10-6-7-11-28(26)36(32(39)25-9-5-4-8-24(25)31(30)43-37(29)34)19-23-18-27(35-42-23)22-14-12-21(20-38)13-15-22/h4-15,23,29,38H,3,16-20H2,1-2H3.
What are the key properties of ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate?
ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[[3-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-20-methyl-8-oxo-22-oxa-9,21-diazapentacyclo[14.6.0.02,7.010,15.017,21]docosa-1(16),2,4,6,10,12,14-heptaene-20-carboxylate is sourced from PubChem (CID 57338714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).