[6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate

C48H58O10 — CID 58715762

About [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate

[6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 58715762) has the molecular formula C48H58O10 and a molecular weight of 794.98 g/mol. Its IUPAC name is [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

• Compound Name: [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
• PubChem CID: 58715762
• Molecular Formula: C48H58O10
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.40
• IUPAC Name: [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
• SMILES: CC(C)=CCCCC(C)C1CCC2C3CC(COOc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(OC(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C48H58O10/c1-26(2)10-8-9-11-27(3)36-16-17-37-35-23-29(25-54-58-30-13-15-32-34(24-30)45(53)57-43(32)51)40-46(4,5)39(19-21-48(40,7)38(35)18-20-47(36,37)6)55-41(49)28-12-14-31-33(22-28)44(52)56-42(31)50/h10,12-15,22,24,27,29,35-40H,8-9,11,16-21,23,25H2,1-7H3
• InChIKey: AUWCCVYRNYOVSO-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?

The IUPAC name of [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 58715762) is [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate.

What is the SMILES notation for [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?

The canonical SMILES for [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate is CC(C)=CCCCC(C)C1CCC2C3CC(COOc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(OC(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.

What is the InChIKey of [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?

The InChIKey is AUWCCVYRNYOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O10/c1-26(2)10-8-9-11-27(3)36-16-17-37-35-23-29(25-54-58-30-13-15-32-34(24-30)45(53)57-43(32)51)40-46(4,5)39(19-21-48(40,7)38(35)18-20-47(36,37)6)55-41(49)28-12-14-31-33(22-28)44(52)56-42(31)50/h10,12-15,22,24,27,29,35-40H,8-9,11,16-21,23,25H2,1-7H3.

What are the key properties of [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate?

[6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 794.98 g/mol, XLogP of 10.14, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 58715762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).