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

C46H58O9 — CID 88865790

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

5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione (PubChem CID 88865790) has the molecular formula C46H58O9 and a molecular weight of 754.96 g/mol. Its IUPAC name is 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione
• PubChem CID: 88865790
• Molecular Formula: C46H58O9
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.41
• IUPAC Name: 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione
• SMILES: CC(C)CCCC(C)C1CCC2C3CC(Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(OO)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C46H58O9/c1-24(2)9-8-10-25(3)33-15-16-34-32-23-37(52-27-12-14-29-31(22-27)43(50)54-41(29)48)39-44(4,5)36(18-20-46(39,7)35(32)17-19-45(33,34)6)38(55-51)26-11-13-28-30(21-26)42(49)53-40(28)47/h11-14,21-22,24-25,32-39,51H,8-10,15-20,23H2,1-7H3
• InChIKey: UUSUUGWYHLXHDY-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione (CID 88865790) is 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione.

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

The canonical SMILES for 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione is CC(C)CCCC(C)C1CCC2C3CC(Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(OO)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.

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

The InChIKey is UUSUUGWYHLXHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58O9/c1-24(2)9-8-10-25(3)33-15-16-34-32-23-37(52-27-12-14-29-31(22-27)43(50)54-41(29)48)39-44(4,5)36(18-20-46(39,7)35(32)17-19-45(33,34)6)38(55-51)26-11-13-28-30(21-26)42(49)53-40(28)47/h11-14,21-22,24-25,32-39,51H,8-10,15-20,23H2,1-7H3.

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

5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione has a molecular weight of 754.96 g/mol, XLogP of 10.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 88865790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).