4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane

C161H228N12O8 — CID 158951563

About 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane

4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane (PubChem CID 158951563) has the molecular formula C161H228N12O8 and a molecular weight of 2459.67 g/mol. Its IUPAC name is 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane
• PubChem CID: 158951563
• Molecular Formula: C161H228N12O8
• Molecular Weight: 2459.67 g/mol
• Exact Mass: 2457.78
• IUPAC Name: 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane
• SMILES: C.C.C.C.C.CC(C)=CCCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(C(OO)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc(N)cc6)cc5)(c5cccc(Oc6ccc(N)cc6)c5)CCC4(C)C3CCC12C.CCc1cc(CC)cc(COC(=O)c2cc(N)cc(N)c2)c1.CCc1ccc(-c2ccc(OCc3cc(N)cc(N)c3)cc2)cc1.CCc1ccc(C2CCC(OCc3cc(N)cc(N)c3)CC2)cc1.CCc1ccc(N)cc1N
• InChI: InChI=1S/C51H66N2O2.C37H58N2O2.C21H28N2O.C21H22N2O.C18H22N2O2.C8H12N2.5CH4/c1-34(2)8-6-9-35(3)46-26-27-47-45-25-14-38-33-51(31-30-49(38,4)48(45)28-29-50(46,47)5,36-12-19-41(20-13-36)54-42-21-15-39(52)16-22-42)37-10-7-11-44(32-37)55-43-23-17-40(53)18-24-43;1-23(2)10-9-11-24(3)28-15-18-37(8)30-12-13-32-34(4,5)31(33(41-40)25-20-26(38)22-27(39)21-25)14-17-35(32,6)29(30)16-19-36(28,37)7;2*1-2-15-3-5-17(6-4-15)18-7-9-21(10-8-18)24-14-16-11-19(22)13-20(23)12-16;1-3-12-5-13(4-2)7-14(6-12)11-22-18(21)15-8-16(19)10-17(20)9-15;1-2-6-3-4-7(9)5-8(6)10;;;;;/h7,10-13,15-24,32,34-35,38,45-48H,6,8-9,14,25-31,33,52-53H2,1-5H3;10,13,20-22,24,28-31,33,40H,9,11-12,14-19,38-39H2,1-8H3;3-6,11-13,18,21H,2,7-10,14,22-23H2,1H3;3-13H,2,14,22-23H2,1H3;5-10H,3-4,11,19-20H2,1-2H3;3-5H,2,9-10H2,1H3;5*1H4
• InChIKey: JLMLBDCKIKEXPT-UHFFFAOYSA-N
• XLogP: 41.07
• TPSA: 404.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2459.67
LogP ≤ 5	41.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane?

The IUPAC name of 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane (CID 158951563) is 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane.

What is the SMILES notation for 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane?

The canonical SMILES for 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane is C.C.C.C.C.CC(C)=CCCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(C(OO)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc(N)cc6)cc5)(c5cccc(Oc6ccc(N)cc6)c5)CCC4(C)C3CCC12C.CCc1cc(CC)cc(COC(=O)c2cc(N)cc(N)c2)c1.CCc1ccc(-c2ccc(OCc3cc(N)cc(N)c3)cc2)cc1.CCc1ccc(C2CCC(OCc3cc(N)cc(N)c3)CC2)cc1.CCc1ccc(N)cc1N.

What is the InChIKey of 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane?

The InChIKey is JLMLBDCKIKEXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N2O2.C37H58N2O2.C21H28N2O.C21H22N2O.C18H22N2O2.C8H12N2.5CH4/c1-34(2)8-6-9-35(3)46-26-27-47-45-25-14-38-33-51(31-30-49(38,4)48(45)28-29-50(46,47)5,36-12-19-41(20-13-36)54-42-21-15-39(52)16-22-42)37-10-7-11-44(32-37)55-43-23-17-40(53)18-24-43;1-23(2)10-9-11-24(3)28-15-18-37(8)30-12-13-32-34(4,5)31(33(41-40)25-20-26(38)22-27(39)21-25)14-17-35(32,6)29(30)16-19-36(28,37)7;2*1-2-15-3-5-17(6-4-15)18-7-9-21(10-8-18)24-14-16-11-19(22)13-20(23)12-16;1-3-12-5-13(4-2)7-14(6-12)11-22-18(21)15-8-16(19)10-17(20)9-15;1-2-6-3-4-7(9)5-8(6)10;;;;;/h7,10-13,15-24,32,34-35,38,45-48H,6,8-9,14,25-31,33,52-53H2,1-5H3;10,13,20-22,24,28-31,33,40H,9,11-12,14-19,38-39H2,1-8H3;3-6,11-13,18,21H,2,7-10,14,22-23H2,1H3;3-13H,2,14,22-23H2,1H3;5-10H,3-4,11,19-20H2,1-2H3;3-5H,2,9-10H2,1H3;5*1H4.

What are the key properties of 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane?

4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane has a molecular weight of 2459.67 g/mol, XLogP of 41.07, 34 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(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;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane is sourced from PubChem (CID 158951563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).