4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate

C133H186N6O10 — CID 158822312

About 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate

4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate (PubChem CID 158822312) has the molecular formula C133H186N6O10 and a molecular weight of 2028.98 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate
• PubChem CID: 158822312
• Molecular Formula: C133H186N6O10
• Molecular Weight: 2028.98 g/mol
• Exact Mass: 2027.42
• IUPAC Name: 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC(OOCc4ccc(N)cc4)C4CC(OC(=O)c5ccc(N)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(OOCc4cccc(N)c4)C4CC(OC(=O)c5cccc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc(N)cc6)cc5)(c5ccc(Oc6ccc(N)cc6)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C51H66N2O2.2C41H60N2O4/c1-34(2)7-6-8-35(3)46-27-28-47-45-26-13-38-33-51(32-31-49(38,4)48(45)29-30-50(46,47)5,36-9-18-41(19-10-36)54-43-22-14-39(52)15-23-43)37-11-20-42(21-12-37)55-44-24-16-40(53)17-25-44;1-26(2)9-6-10-27(3)34-15-16-35-33-24-38(47-45-25-28-11-7-13-30(42)21-28)37-23-32(46-39(44)29-12-8-14-31(43)22-29)17-19-41(37,5)36(33)18-20-40(34,35)4;1-26(2)7-6-8-27(3)34-17-18-35-33-24-38(47-45-25-28-9-13-30(42)14-10-28)37-23-32(46-39(44)29-11-15-31(43)16-12-29)19-21-41(37,5)36(33)20-22-40(34,35)4/h9-12,14-25,34-35,38,45-48H,6-8,13,26-33,52-53H2,1-5H3;7-8,11-14,21-22,26-27,32-38H,6,9-10,15-20,23-25,42-43H2,1-5H3;9-16,26-27,32-38H,6-8,17-25,42-43H2,1-5H3
• InChIKey: IWAIDYDVJLPUSU-UHFFFAOYSA-N
• XLogP: 33.09
• TPSA: 264.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.98
LogP ≤ 5	33.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate?

The IUPAC name of 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate (CID 158822312) is 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate.

What is the SMILES notation for 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate?

The canonical SMILES for 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate is CC(C)CCCC(C)C1CCC2C3CC(OOCc4ccc(N)cc4)C4CC(OC(=O)c5ccc(N)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(OOCc4cccc(N)c4)C4CC(OC(=O)c5cccc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc(N)cc6)cc5)(c5ccc(Oc6ccc(N)cc6)cc5)CCC4(C)C3CCC12C.

What is the InChIKey of 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate?

The InChIKey is IWAIDYDVJLPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N2O2.2C41H60N2O4/c1-34(2)7-6-8-35(3)46-27-28-47-45-26-13-38-33-51(32-31-49(38,4)48(45)29-30-50(46,47)5,36-9-18-41(19-10-36)54-43-22-14-39(52)15-23-43)37-11-20-42(21-12-37)55-44-24-16-40(53)17-25-44;1-26(2)9-6-10-27(3)34-15-16-35-33-24-38(47-45-25-28-11-7-13-30(42)21-28)37-23-32(46-39(44)29-12-8-14-31(43)22-29)17-19-41(37,5)36(33)18-20-40(34,35)4;1-26(2)7-6-8-27(3)34-17-18-35-33-24-38(47-45-25-28-9-13-30(42)14-10-28)37-23-32(46-39(44)29-11-15-31(43)16-12-29)19-21-41(37,5)36(33)20-22-40(34,35)4/h9-12,14-25,34-35,38,45-48H,6-8,13,26-33,52-53H2,1-5H3;7-8,11-14,21-22,26-27,32-38H,6,9-10,15-20,23-25,42-43H2,1-5H3;9-16,26-27,32-38H,6-8,17-25,42-43H2,1-5H3.

What are the key properties of 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate?

4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate has a molecular weight of 2028.98 g/mol, XLogP of 33.09, 33 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(4-aminophenoxy)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]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-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] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-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] 4-aminobenzoate is sourced from PubChem (CID 158822312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).