5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione

C57H64O10 — CID 58050896

About 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione

5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione (PubChem CID 58050896) has the molecular formula C57H64O10 and a molecular weight of 909.13 g/mol. Its IUPAC name is 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione
• PubChem CID: 58050896
• Molecular Formula: C57H64O10
• Molecular Weight: 909.13 g/mol
• Exact Mass: 908.45
• IUPAC Name: 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(OOCc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(C(OO)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C57H64O10/c1-33(2)7-6-8-34(3)47-23-24-48-44-22-17-40-31-57(28-27-55(40,4)49(44)25-26-56(47,48)5,38-13-10-36(11-14-38)50(66-62)37-12-21-43-46(30-37)54(61)65-52(43)59)39-15-18-41(19-16-39)67-63-32-35-9-20-42-45(29-35)53(60)64-51(42)58/h9-16,18-21,29-30,33-34,40,44,47-50,62H,6-8,17,22-28,31-32H2,1-5H3
• InChIKey: XQYVGZUHQRQKEB-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione (CID 58050896) is 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione.

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

The canonical SMILES for 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione is CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(OOCc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(C(OO)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.

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

The InChIKey is XQYVGZUHQRQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64O10/c1-33(2)7-6-8-34(3)47-23-24-48-44-22-17-40-31-57(28-27-55(40,4)49(44)25-26-56(47,48)5,38-13-10-36(11-14-38)50(66-62)37-12-21-43-46(30-37)54(61)65-52(43)59)39-15-18-41(19-16-39)67-63-32-35-9-20-42-45(29-35)53(60)64-51(42)58/h9-16,18-21,29-30,33-34,40,44,47-50,62H,6-8,17,22-28,31-32H2,1-5H3.

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

5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione has a molecular weight of 909.13 g/mol, XLogP of 12.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 58050896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).