[(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate

C212H294N2O16 — CID 159815477

About [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate

[(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate (PubChem CID 159815477) has the molecular formula C212H294N2O16 and a molecular weight of 3126.68 g/mol. Its IUPAC name is [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate.

Molecular Properties

• Compound Name: [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate
• PubChem CID: 159815477
• Molecular Formula: C212H294N2O16
• Molecular Weight: 3126.68 g/mol
• Exact Mass: 3124.23
• IUPAC Name: [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate
• SMILES: CCC(C)CC.CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCCC1CCC(C2CCC(c3ccc(CC(C)CC)cc3)CC2)CC1.CCCCCCC(C)OC.CCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccccc2)cc1.CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1.CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCCOC.CCCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccccc2)cc1.N#Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H62O2.C30H36O3.C27H30O2.C26H42.C22H26O4.C18H19NO.C18H20O2.C13H9N.C9H20O.C7H16O.C6H14/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35;1-3-5-6-7-8-12-23-32-28-21-19-25(20-22-28)24-15-17-27(18-16-24)30(31)33-29(4-2)26-13-10-9-11-14-26;1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24;1-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(10-14-24)19-20(3)5-2;1-3-4-5-7-10-17(2)25-21(23)19-13-15-20(16-14-19)26-22(24)18-11-8-6-9-12-18;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-2-3-5-8-15-11-13-17(14-12-15)20-18(19)16-9-6-4-7-10-16;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-4-5-6-7-8-9(2)10-3;1-3-4-5-6-7-8-2;1-4-6(3)5-2/h17,26-27,29-33H,7-16,18-25H2,1-6H3;9-11,13-22,29H,3-8,12,23H2,1-2H3;6,8-9,11-20,26H,3-5,7,10H2,1-2H3;9-10,13-14,20-21,23,25-26H,4-8,11-12,15-19H2,1-3H3;6,8-9,11-17H,3-5,7,10H2,1-2H3;4-11,14H,3,13H2,1-2H3;4,6-7,9-14H,2-3,5,8H2,1H3;1-9H;9H,4-8H2,1-3H3;3-7H2,1-2H3;6H,4-5H2,1-3H3/t27?,29?,30?,31-,32?,33?,35?,36?;;;;;;;;;;/m1........../s1
• InChIKey: NLOFYWKXCRYJLD-IAKXYEBMSA-N
• XLogP: 60.22
• TPSA: 242.30 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 76
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3126.68
LogP ≤ 5	60.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

The IUPAC name of [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate (CID 159815477) is [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate.

What is the SMILES notation for [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

The canonical SMILES for [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate is CCC(C)CC.CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCCC1CCC(C2CCC(c3ccc(CC(C)CC)cc3)CC2)CC1.CCCCCCC(C)OC.CCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccccc2)cc1.CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1.CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCCOC.CCCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCc1ccc(OC(=O)c2ccccc2)cc1.N#Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

The InChIKey is NLOFYWKXCRYJLD-IAKXYEBMSA-N. The full InChI is InChI=1S/C36H62O2.C30H36O3.C27H30O2.C26H42.C22H26O4.C18H19NO.C18H20O2.C13H9N.C9H20O.C7H16O.C6H14/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35;1-3-5-6-7-8-12-23-32-28-21-19-25(20-22-28)24-15-17-27(18-16-24)30(31)33-29(4-2)26-13-10-9-11-14-26;1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24;1-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(10-14-24)19-20(3)5-2;1-3-4-5-7-10-17(2)25-21(23)19-13-15-20(16-14-19)26-22(24)18-11-8-6-9-12-18;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-2-3-5-8-15-11-13-17(14-12-15)20-18(19)16-9-6-4-7-10-16;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-4-5-6-7-8-9(2)10-3;1-3-4-5-6-7-8-2;1-4-6(3)5-2/h17,26-27,29-33H,7-16,18-25H2,1-6H3;9-11,13-22,29H,3-8,12,23H2,1-2H3;6,8-9,11-20,26H,3-5,7,10H2,1-2H3;9-10,13-14,20-21,23,25-26H,4-8,11-12,15-19H2,1-3H3;6,8-9,11-17H,3-5,7,10H2,1-2H3;4-11,14H,3,13H2,1-2H3;4,6-7,9-14H,2-3,5,8H2,1H3;1-9H;9H,4-8H2,1-3H3;3-7H2,1-2H3;6H,4-5H2,1-3H3/t27?,29?,30?,31-,32?,33?,35?,36?;;;;;;;;;;/m1........../s1.

What are the key properties of [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

[(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate has a molecular weight of 3126.68 g/mol, XLogP of 60.22, 76 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(17R)-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] nonanoate;1-methoxyhexane;2-methoxyoctane;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;3-methylpentane;octan-2-yl 4-benzoyloxybenzoate;(4-pentylphenyl) benzoate;4-phenylbenzonitrile;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 159815477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).