N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide

C82H120N8O12S — CID 172929088

About N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide

N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide (PubChem CID 172929088) has the molecular formula C82H120N8O12S and a molecular weight of 1441.97 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
• PubChem CID: 172929088
• Molecular Formula: C82H120N8O12S
• Molecular Weight: 1441.97 g/mol
• Exact Mass: 1440.87
• IUPAC Name: N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
• SMILES: C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCN.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C46H67N5O7S.C36H53N3O5/c1-45-11-10-32-33(7-6-31-21-38(52)36(22-34(31)32)46-23-28-18-29(24-46)20-30(19-28)25-46)35(45)8-9-40(45)51-58-26-42(54)48-13-15-57-17-16-56-14-12-47-41(53)5-3-2-4-39-43-37(27-59-39)49-44(55)50-43;1-35-7-6-27-28(30(35)4-5-33(35)39-44-22-34(41)38-9-11-43-13-12-42-10-8-37)3-2-26-17-32(40)31(18-29(26)27)36-19-23-14-24(20-36)16-25(15-23)21-36/h21-22,28-30,32-33,35,37,39,43,52H,2-20,23-27H2,1H3,(H,47,53)(H,48,54)(H2,49,50,55);17-18,23-25,27-28,30,40H,2-16,19-22,37H2,1H3,(H,38,41)/b51-40+;39-33+/t28?,29?,30?,32?,33?,35?,37?,39?,43?,45-,46?;23?,24?,25?,27?,28?,30?,35-,36?/m00/s1
• InChIKey: SCGVGYPUAZYOAH-FYSCTLTQSA-N
• XLogP: 11.28
• TPSA: 275.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.97
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?

The IUPAC name of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide (CID 172929088) is N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide is C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCN.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?

The InChIKey is SCGVGYPUAZYOAH-FYSCTLTQSA-N. The full InChI is InChI=1S/C46H67N5O7S.C36H53N3O5/c1-45-11-10-32-33(7-6-31-21-38(52)36(22-34(31)32)46-23-28-18-29(24-46)20-30(19-28)25-46)35(45)8-9-40(45)51-58-26-42(54)48-13-15-57-17-16-56-14-12-47-41(53)5-3-2-4-39-43-37(27-59-39)49-44(55)50-43;1-35-7-6-27-28(30(35)4-5-33(35)39-44-22-34(41)38-9-11-43-13-12-42-10-8-37)3-2-26-17-32(40)31(18-29(26)27)36-19-23-14-24(20-36)16-25(15-23)21-36/h21-22,28-30,32-33,35,37,39,43,52H,2-20,23-27H2,1H3,(H,47,53)(H,48,54)(H2,49,50,55);17-18,23-25,27-28,30,40H,2-16,19-22,37H2,1H3,(H,38,41)/b51-40+;39-33+/t28?,29?,30?,32?,33?,35?,37?,39?,43?,45-,46?;23?,24?,25?,27?,28?,30?,35-,36?/m00/s1.

What are the key properties of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?

N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide has a molecular weight of 1441.97 g/mol, XLogP of 11.28, 30 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 172929088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).