[4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate

C175H253F3N12O11 — CID 162205735

About [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate

[4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate (PubChem CID 162205735) has the molecular formula C175H253F3N12O11 and a molecular weight of 2758.02 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate
• PubChem CID: 162205735
• Molecular Formula: C175H253F3N12O11
• Molecular Weight: 2758.02 g/mol
• Exact Mass: 2755.96
• IUPAC Name: [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate
• SMILES: CC(C)=CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)=CCCC(C)C1CCC2C3CCC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4C(C)(C)C(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)c1.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C36H58N2O2.C34H52N2O2.C34H50N2O2.C33H52N2O.C19H20F2N2O2.C19H21FN2O2/c1-22(2)9-8-10-23(3)28-12-13-29-27-11-14-31-34(4,5)32(40-33(39)24-19-25(37)21-26(38)20-24)16-18-36(31,7)30(27)15-17-35(28,29)6;2*1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(38-32(37)23-17-25(35)20-26(36)18-23)13-15-33(24,4)31(28)14-16-34(29,30)5;1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;20-17-6-3-12(9-18(17)21)11-1-4-16(5-2-11)25-19(24)13-7-14(22)10-15(23)8-13;20-15-5-1-12(2-6-15)13-3-7-18(8-4-13)24-19(23)14-9-16(21)11-17(22)10-14/h19-23,27-32H,8-18,37-38H2,1-7H3;7,17-18,20,22,24,27-31H,6,8-16,19,35-36H2,1-5H3;7,9,17-18,20,22,27-31H,6,8,10-16,19,35-36H2,1-5H3;9-10,14,20-22,25-29H,6-8,11-13,15-19,34-35H2,1-5H3;3,6-11,16H,1-2,4-5,22-23H2;1-2,5-6,9-11,13,18H,3-4,7-8,21-22H2
• InChIKey: ZSDXUVQMKQMZGQ-UHFFFAOYSA-N
• XLogP: 42.42
• TPSA: 452.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2758.02
LogP ≤ 5	42.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate?

The IUPAC name of [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate (CID 162205735) is [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate.

What is the SMILES notation for [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate?

The canonical SMILES for [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate is CC(C)=CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)=CCCC(C)C1CCC2C3CCC4CC(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC=C4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4C(C)(C)C(OC(=O)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(F)c(F)c3)CC2)c1.Nc1cc(N)cc(C(=O)OC2CCC(c3ccc(F)cc3)CC2)c1.

What is the InChIKey of [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate?

The InChIKey is ZSDXUVQMKQMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O2.C34H52N2O2.C34H50N2O2.C33H52N2O.C19H20F2N2O2.C19H21FN2O2/c1-22(2)9-8-10-23(3)28-12-13-29-27-11-14-31-34(4,5)32(40-33(39)24-19-25(37)21-26(38)20-24)16-18-36(31,7)30(27)15-17-35(28,29)6;2*1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(38-32(37)23-17-25(35)20-26(36)18-23)13-15-33(24,4)31(28)14-16-34(29,30)5;1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5;20-17-6-3-12(9-18(17)21)11-1-4-16(5-2-11)25-19(24)13-7-14(22)10-15(23)8-13;20-15-5-1-12(2-6-15)13-3-7-18(8-4-13)24-19(23)14-9-16(21)11-17(22)10-14/h19-23,27-32H,8-18,37-38H2,1-7H3;7,17-18,20,22,24,27-31H,6,8-16,19,35-36H2,1-5H3;7,9,17-18,20,22,27-31H,6,8,10-16,19,35-36H2,1-5H3;9-10,14,20-22,25-29H,6-8,11-13,15-19,34-35H2,1-5H3;3,6-11,16H,1-2,4-5,22-23H2;1-2,5-6,9-11,13,18H,3-4,7-8,21-22H2.

What are the key properties of [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate?

[4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate has a molecular weight of 2758.02 g/mol, XLogP of 42.42, 32 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-difluorophenyl)cyclohexyl] 3,5-diaminobenzoate;4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;[4-(4-fluorophenyl)cyclohexyl] 3,5-diaminobenzoate;[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] 3,5-diaminobenzoate is sourced from PubChem (CID 162205735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).