ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate

C44H70O4 — CID 54612896

IUPACethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate
SMILESCCOC(=O)C/C1=C\CC/C2=C/C[C@@H]3[C@@H](CCCC3(C)C)CC[C@H]3CCCC(C)(C)[C@H]3C/C=C(/CC/C=C(\CC(=O)OCC)CC1)CC2
InChIInChI=1S/C44H70O4/c1-7-47-41(45)31-35-15-9-13-33-19-20-34(14-10-16-36(22-21-35)32-42(46)48-8-2)24-28-40-38(18-12-30-44(40,5)6)26-25-37-17-11-29-43(3,4)39(37)27-23-33/h15-16,23-24,37-40H,7-14,17-22,25-32H2,1-6H3/b33-23-,34-24-,35-15-,36-16-/t37-,38+,39+,40-
InChIKeyKHIOYNHPORWZIF-VTSFZHHASA-N
MW663.04 g/mol
LogP12.19
Rot. Bonds6

About ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate

ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate (PubChem CID 54612896) has the molecular formula C44H70O4 and a molecular weight of 663.04 g/mol. Its IUPAC name is ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate
PubChem CID54612896
Molecular FormulaC44H70O4
Molecular Weight663.04 g/mol
Exact Mass662.53
IUPAC Nameethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate
SMILESCCOC(=O)C/C1=C\CC/C2=C/C[C@@H]3[C@@H](CCCC3(C)C)CC[C@H]3CCCC(C)(C)[C@H]3C/C=C(/CC/C=C(\CC(=O)OCC)CC1)CC2
InChIInChI=1S/C44H70O4/c1-7-47-41(45)31-35-15-9-13-33-19-20-34(14-10-16-36(22-21-35)32-42(46)48-8-2)24-28-40-38(18-12-30-44(40,5)6)26-25-37-17-11-29-43(3,4)39(37)27-23-33/h15-16,23-24,37-40H,7-14,17-22,25-32H2,1-6H3/b33-23-,34-24-,35-15-,36-16-/t37-,38+,39+,40-
InChIKeyKHIOYNHPORWZIF-VTSFZHHASA-N
XLogP12.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate?
The IUPAC name of ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate (CID 54612896) is ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate.
What is the SMILES notation for ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate?
The canonical SMILES for ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate is CCOC(=O)C/C1=C\CC/C2=C/C[C@@H]3[C@@H](CCCC3(C)C)CC[C@H]3CCCC(C)(C)[C@H]3C/C=C(/CC/C=C(\CC(=O)OCC)CC1)CC2.
What is the InChIKey of ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate?
The InChIKey is KHIOYNHPORWZIF-VTSFZHHASA-N. The full InChI is InChI=1S/C44H70O4/c1-7-47-41(45)31-35-15-9-13-33-19-20-34(14-10-16-36(22-21-35)32-42(46)48-8-2)24-28-40-38(18-12-30-44(40,5)6)26-25-37-17-11-29-43(3,4)39(37)27-23-33/h15-16,23-24,37-40H,7-14,17-22,25-32H2,1-6H3/b33-23-,34-24-,35-15-,36-16-/t37-,38+,39+,40-.
What are the key properties of ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate?
ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate has a molecular weight of 663.04 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1Z,4R,9S,12R,17S,19Z,23E,27E)-27-(2-ethoxy-2-oxoethyl)-5,5,16,16-tetramethyl-24-tetracyclo[18.10.2.04,9.012,17]dotriaconta-1,19,23,27-tetraenyl]acetate is sourced from PubChem (CID 54612896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).