ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate

C79H100O15 — CID 159330903

About ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate

ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate (PubChem CID 159330903) has the molecular formula C79H100O15 and a molecular weight of 1289.65 g/mol. Its IUPAC name is ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate.

Molecular Properties

• Compound Name: ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate
• PubChem CID: 159330903
• Molecular Formula: C79H100O15
• Molecular Weight: 1289.65 g/mol
• Exact Mass: 1288.71
• IUPAC Name: ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate
• SMILES: CCOC1=CC2=C[C@@H](C(=O)OC)C3=C(CCC45C(=O)CC[C@]4(C)CC=C35)C2(C)CC1.CCOCOCC.COC(=O)[C@@H]1CC2=CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.COC(=O)[C@H]1C2=C(CCC34C(=O)CC[C@]3(C)CC=C24)C2(C)CCC(=O)C=C2C1O
• InChI: InChI=1S/C26H32O4.C24H28O5.C24H28O4.C5H12O2/c1-5-30-17-6-12-25(3)16(14-17)15-18(23(28)29-4)22-19(25)8-13-26-20(22)7-10-24(26,2)11-9-21(26)27;1-22-8-5-15-18-14(6-11-24(15,22)17(26)7-9-22)23(2)10-4-13(25)12-16(23)20(27)19(18)21(28)29-3;1-22-8-5-18-20-16(21(27)28-3)13-14-12-15(25)4-10-23(14,2)17(20)6-11-24(18,22)19(26)7-9-22;1-3-6-5-7-4-2/h7,14-15,18H,5-6,8-13H2,1-4H3;5,12,19-20,27H,4,6-11H2,1-3H3;5,12,16H,4,6-11,13H2,1-3H3;3-5H2,1-2H3/t18-,24+,25?,26?;19-,20?,22-,23?,24?;16-,22+,23?,24?;/m101./s1
• InChIKey: LEYQKKFZFSTEKL-ILZXQDJGSA-N
• XLogP: 13.70
• TPSA: 212.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.65
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate?

The IUPAC name of ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate (CID 159330903) is ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate.

What is the SMILES notation for ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate?

The canonical SMILES for ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate is CCOC1=CC2=C[C@@H](C(=O)OC)C3=C(CCC45C(=O)CC[C@]4(C)CC=C35)C2(C)CC1.CCOCOCC.COC(=O)[C@@H]1CC2=CC(=O)CCC2(C)C2=C1C1=CC[C@@]3(C)CCC(=O)C13CC2.COC(=O)[C@H]1C2=C(CCC34C(=O)CC[C@]3(C)CC=C24)C2(C)CCC(=O)C=C2C1O.

What is the InChIKey of ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate?

The InChIKey is LEYQKKFZFSTEKL-ILZXQDJGSA-N. The full InChI is InChI=1S/C26H32O4.C24H28O5.C24H28O4.C5H12O2/c1-5-30-17-6-12-25(3)16(14-17)15-18(23(28)29-4)22-19(25)8-13-26-20(22)7-10-24(26,2)11-9-21(26)27;1-22-8-5-15-18-14(6-11-24(15,22)17(26)7-9-22)23(2)10-4-13(25)12-16(23)20(27)19(18)21(28)29-3;1-22-8-5-18-20-16(21(27)28-3)13-14-12-15(25)4-10-23(14,2)17(20)6-11-24(18,22)19(26)7-9-22;1-3-6-5-7-4-2/h7,14-15,18H,5-6,8-13H2,1-4H3;5,12,19-20,27H,4,6-11H2,1-3H3;5,12,16H,4,6-11,13H2,1-3H3;3-5H2,1-2H3/t18-,24+,25?,26?;19-,20?,22-,23?,24?;16-,22+,23?,24?;/m101./s1.

What are the key properties of ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate?

ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate has a molecular weight of 1289.65 g/mol, XLogP of 13.70, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxymethoxyethane;methyl (5R,20R)-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate;methyl (5R,20R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-20-carboxylate;methyl (5R,20S)-19-hydroxy-5,13-dimethyl-8,16-dioxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,17-triene-20-carboxylate is sourced from PubChem (CID 159330903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).