[6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione

C120H142O24 — CID 158103872

About [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione

[6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione (PubChem CID 158103872) has the molecular formula C120H142O24 and a molecular weight of 1968.43 g/mol. Its IUPAC name is [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione.

Molecular Properties

• Compound Name: [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
• PubChem CID: 158103872
• Molecular Formula: C120H142O24
• Molecular Weight: 1968.43 g/mol
• Exact Mass: 1966.99
• IUPAC Name: [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
• SMILES: CC(C)CCCC(C)C1CCC2C3CC(OC(=O)c4ccc5c(c4)C(=O)OC5=O)C4CC(OC(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4C(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)(c5cccc(Oc6ccc7c(c6)C(=O)OC7=O)c5)CCCC4(C)C3CCC12C.CC1C(=O)OC(=O)C1CCCCCCCCCCC1C(=O)OC(=O)C1C
• InChI: InChI=1S/C55H60O8.C45H52O10.C20H30O6/c1-32(2)9-6-10-33(3)45-22-23-46-42-21-24-48-54(5,47(42)25-28-53(45,46)4)26-8-27-55(48,34-13-15-36(16-14-34)60-38-17-19-40-43(30-38)51(58)62-49(40)56)35-11-7-12-37(29-35)61-39-18-20-41-44(31-39)52(59)63-50(41)57;1-23(2)7-6-8-24(3)33-13-14-34-32-22-37(53-39(47)26-10-12-29-31(20-26)43(51)55-41(29)49)36-21-27(15-17-45(36,5)35(32)16-18-44(33,34)4)52-38(46)25-9-11-28-30(19-25)42(50)54-40(28)48;1-13-15(19(23)25-17(13)21)11-9-7-5-3-4-6-8-10-12-16-14(2)18(22)26-20(16)24/h7,11-20,29-33,42,45-48H,6,8-10,21-28H2,1-5H3;9-12,19-20,23-24,27,32-37H,6-8,13-18,21-22H2,1-5H3;13-16H,3-12H2,1-2H3
• InChIKey: FPPFDVKNASPLDJ-UHFFFAOYSA-N
• XLogP: 25.65
• TPSA: 331.28 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.43
LogP ≤ 5	25.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione?

The IUPAC name of [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione (CID 158103872) is [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione.

What is the SMILES notation for [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione?

The canonical SMILES for [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione is CC(C)CCCC(C)C1CCC2C3CC(OC(=O)c4ccc5c(c4)C(=O)OC5=O)C4CC(OC(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4C(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)(c5cccc(Oc6ccc7c(c6)C(=O)OC7=O)c5)CCCC4(C)C3CCC12C.CC1C(=O)OC(=O)C1CCCCCCCCCCC1C(=O)OC(=O)C1C.

What is the InChIKey of [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione?

The InChIKey is FPPFDVKNASPLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60O8.C45H52O10.C20H30O6/c1-32(2)9-6-10-33(3)45-22-23-46-42-21-24-48-54(5,47(42)25-28-53(45,46)4)26-8-27-55(48,34-13-15-36(16-14-34)60-38-17-19-40-43(30-38)51(58)62-49(40)56)35-11-7-12-37(29-35)61-39-18-20-41-44(31-39)52(59)63-50(41)57;1-23(2)7-6-8-24(3)33-13-14-34-32-22-37(53-39(47)26-10-12-29-31(20-26)43(51)55-41(29)49)36-21-27(15-17-45(36,5)35(32)16-18-44(33,34)4)52-38(46)25-9-11-28-30(19-25)42(50)54-40(28)48;1-13-15(19(23)25-17(13)21)11-9-7-5-3-4-6-8-10-12-16-14(2)18(22)26-20(16)24/h7,11-20,29-33,42,45-48H,6,8-10,21-28H2,1-5H3;9-12,19-20,23-24,27,32-37H,6-8,13-18,21-22H2,1-5H3;13-16H,3-12H2,1-2H3.

What are the key properties of [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione?

[6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione has a molecular weight of 1968.43 g/mol, XLogP of 25.65, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione is sourced from PubChem (CID 158103872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).