ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate

C41H51N3O8 — CID 58363448

IUPACethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate
SMILESCCOC(=O)C12C[C@H]1/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H]3CN(C(=O)c4cccc(Oc5ccccc5)c4)C[C@@H]3[C@H]1C(=O)N2
InChIInChI=1S/C41H51N3O8/c1-5-50-39(49)41-23-30(41)17-11-8-6-7-10-15-28(22-34(45)52-40(2,3)4)38(48)44-25-29-24-43(26-33(29)35(44)36(46)42-41)37(47)27-16-14-20-32(21-27)51-31-18-12-9-13-19-31/h9,11-14,16-21,28-30,33,35H,5-8,10,15,22-26H2,1-4H3,(H,42,46)/b17-11-/t28-,29+,30-,33+,35+,41?/m1/s1
InChIKeyARIIQHHXVKNBNX-BKSDXZFHSA-N
MW713.87 g/mol
LogP5.68
Rot. Bonds7

About ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate

ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate (PubChem CID 58363448) has the molecular formula C41H51N3O8 and a molecular weight of 713.87 g/mol. Its IUPAC name is ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate
PubChem CID58363448
Molecular FormulaC41H51N3O8
Molecular Weight713.87 g/mol
Exact Mass713.37
IUPAC Nameethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate
SMILESCCOC(=O)C12C[C@H]1/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H]3CN(C(=O)c4cccc(Oc5ccccc5)c4)C[C@@H]3[C@H]1C(=O)N2
InChIInChI=1S/C41H51N3O8/c1-5-50-39(49)41-23-30(41)17-11-8-6-7-10-15-28(22-34(45)52-40(2,3)4)38(48)44-25-29-24-43(26-33(29)35(44)36(46)42-41)37(47)27-16-14-20-32(21-27)51-31-18-12-9-13-19-31/h9,11-14,16-21,28-30,33,35H,5-8,10,15,22-26H2,1-4H3,(H,42,46)/b17-11-/t28-,29+,30-,33+,35+,41?/m1/s1
InChIKeyARIIQHHXVKNBNX-BKSDXZFHSA-N
XLogP5.68
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.87
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate (CID 58363448) is ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate is CCOC(=O)C12C[C@H]1/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H]3CN(C(=O)c4cccc(Oc5ccccc5)c4)C[C@@H]3[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate?
The InChIKey is ARIIQHHXVKNBNX-BKSDXZFHSA-N. The full InChI is InChI=1S/C41H51N3O8/c1-5-50-39(49)41-23-30(41)17-11-8-6-7-10-15-28(22-34(45)52-40(2,3)4)38(48)44-25-29-24-43(26-33(29)35(44)36(46)42-41)37(47)27-16-14-20-32(21-27)51-31-18-12-9-13-19-31/h9,11-14,16-21,28-30,33,35H,5-8,10,15,22-26H2,1-4H3,(H,42,46)/b17-11-/t28-,29+,30-,33+,35+,41?/m1/s1.
What are the key properties of ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate?
ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate has a molecular weight of 713.87 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,7Z,14R,18S,22R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-20-(3-phenoxybenzoyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-ene-4-carboxylate is sourced from PubChem (CID 58363448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).