2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C128H190N4O10 — CID 172982943

About 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 172982943) has the molecular formula C128H190N4O10 and a molecular weight of 1944.95 g/mol. Its IUPAC name is 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 172982943
• Molecular Formula: C128H190N4O10
• Molecular Weight: 1944.95 g/mol
• Exact Mass: 1943.45
• IUPAC Name: 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.CCCCCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2)ccc1C.CCCCCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(OCC(=O)OC)cc2)ccc1C.COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C38H47N3O3.C31H41NO4.C30H50O3.C28H48.CH4/c1-4-5-6-7-8-9-10-11-12-13-24-43-37-26-33(19-16-31(37)3)25-35(27-39)34-20-22-36(23-21-34)44-29-38(42)41-40-28-32-17-14-30(2)15-18-32;1-4-5-6-7-8-9-10-11-12-13-20-35-30-22-26(15-14-25(30)2)21-28(23-32)27-16-18-29(19-17-27)36-24-31(33)34-3;1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-22-18-23(33-28(31)19-32-6)14-16-29(22,4)27(24)15-17-30(25,26)5;1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;/h14-23,25-26,28H,4-13,24,29H2,1-3H3,(H,41,42);14-19,21-22H,4-13,20,24H2,1-3H3;10,20-21,23-27H,7-9,11-19H2,1-6H3;10,19-21,23-26H,7-9,11-18H2,1-6H3;1H4/b35-25+,40-28+;28-21+;;;/t;;21-,23+,24+,25-,26+,27+,29+,30-;20-,21+,23-,24+,25-,26-,27-,28+;/m..10./s1
• InChIKey: MNAVQJCBIUCNTB-YVUWAUJRSA-N
• XLogP: 33.99
• TPSA: 187.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.95
LogP ≤ 5	33.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 172982943) is 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.CCCCCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2)ccc1C.CCCCCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(OCC(=O)OC)cc2)ccc1C.COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is MNAVQJCBIUCNTB-YVUWAUJRSA-N. The full InChI is InChI=1S/C38H47N3O3.C31H41NO4.C30H50O3.C28H48.CH4/c1-4-5-6-7-8-9-10-11-12-13-24-43-37-26-33(19-16-31(37)3)25-35(27-39)34-20-22-36(23-21-34)44-29-38(42)41-40-28-32-17-14-30(2)15-18-32;1-4-5-6-7-8-9-10-11-12-13-20-35-30-22-26(15-14-25(30)2)21-28(23-32)27-16-18-29(19-17-27)36-24-31(33)34-3;1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-22-18-23(33-28(31)19-32-6)14-16-29(22,4)27(24)15-17-30(25,26)5;1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6;/h14-23,25-26,28H,4-13,24,29H2,1-3H3,(H,41,42);14-19,21-22H,4-13,20,24H2,1-3H3;10,20-21,23-27H,7-9,11-19H2,1-6H3;10,19-21,23-26H,7-9,11-18H2,1-6H3;1H4/b35-25+,40-28+;28-21+;;;/t;;21-,23+,24+,25-,26+,27+,29+,30-;20-,21+,23-,24+,25-,26-,27-,28+;/m..10./s1.

What are the key properties of 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 1944.95 g/mol, XLogP of 33.99, 49 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methoxyacetate;methane;methyl 2-[4-[(Z)-1-cyano-2-(3-dodecoxy-4-methylphenyl)ethenyl]phenoxy]acetate;(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 172982943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).