3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C84H124O6 — CID 158296235

About 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 158296235) has the molecular formula C84H124O6 and a molecular weight of 1229.91 g/mol. Its IUPAC name is 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
• PubChem CID: 158296235
• Molecular Formula: C84H124O6
• Molecular Weight: 1229.91 g/mol
• Exact Mass: 1228.94
• IUPAC Name: 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
• SMILES: CCOOc1ccc(C2(c3cccc(C(C)OO)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.COc1ccc(C2(c3cccc(OC)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
• InChI: InChI=1S/C43H64O4.C41H60O2/c1-8-45-47-36-18-15-33(16-19-36)43(34-14-10-13-32(27-34)31(5)46-44)26-25-41(6)35(28-43)17-20-37-39-22-21-38(30(4)12-9-11-29(2)3)42(39,7)24-23-40(37)41;1-28(2)10-8-11-29(3)36-20-21-37-35-19-16-32-27-41(30-14-17-33(42-6)18-15-30,31-12-9-13-34(26-31)43-7)25-24-39(32,4)38(35)22-23-40(36,37)5/h10,13-16,18-19,27,29-31,35,37-40,44H,8-9,11-12,17,20-26,28H2,1-7H3;9,12-15,17-18,26,28-29,32,35-38H,8,10-11,16,19-25,27H2,1-7H3
• InChIKey: GLYATLSAELEOEO-UHFFFAOYSA-N
• XLogP: 23.09
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.91
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

The IUPAC name of 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 158296235) is 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CCOOc1ccc(C2(c3cccc(C(C)OO)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.COc1ccc(C2(c3cccc(OC)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.

What is the InChIKey of 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

The InChIKey is GLYATLSAELEOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O4.C41H60O2/c1-8-45-47-36-18-15-33(16-19-36)43(34-14-10-13-32(27-34)31(5)46-44)26-25-41(6)35(28-43)17-20-37-39-22-21-38(30(4)12-9-11-29(2)3)42(39,7)24-23-40(37)41;1-28(2)10-8-11-29(3)36-20-21-37-35-19-16-32-27-41(30-14-17-33(42-6)18-15-30,31-12-9-13-34(26-31)43-7)25-24-39(32,4)38(35)22-23-40(36,37)5/h10,13-16,18-19,27,29-31,35,37-40,44H,8-9,11-12,17,20-26,28H2,1-7H3;9,12-15,17-18,26,28-29,32,35-38H,8,10-11,16,19-25,27H2,1-7H3.

What are the key properties of 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?

3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 1229.91 g/mol, XLogP of 23.09, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)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]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 158296235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).