(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

C46H54N2O7 — CID 21034074

About (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 21034074) has the molecular formula C46H54N2O7 and a molecular weight of 746.95 g/mol. Its IUPAC name is (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 21034074
• Molecular Formula: C46H54N2O7
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.39
• IUPAC Name: (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: C#CC1(O)CCC2C3CCc4cc(OC(=O)CNC(=O)C(N)CC(=O)Oc5ccc6c(c5)CCC5C6CCC6(C)C5CCC6(O)C#C)ccc4C3CCC21C
• InChI: InChI=1S/C46H54N2O7/c1-5-45(52)21-17-37-35-11-7-27-23-29(9-13-31(27)33(35)15-19-43(37,45)3)54-40(49)25-39(47)42(51)48-26-41(50)55-30-10-14-32-28(24-30)8-12-36-34(32)16-20-44(4)38(36)18-22-46(44,53)6-2/h1-2,9-10,13-14,23-24,33-39,52-53H,7-8,11-12,15-22,25-26,47H2,3-4H3,(H,48,51)
• InChIKey: UPFXKVATHQPSPO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 21034074) is (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is C#CC1(O)CCC2C3CCc4cc(OC(=O)CNC(=O)C(N)CC(=O)Oc5ccc6c(c5)CCC5C6CCC6(C)C5CCC6(O)C#C)ccc4C3CCC21C.

What is the InChIKey of (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is UPFXKVATHQPSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O7/c1-5-45(52)21-17-37-35-11-7-27-23-29(9-13-31(27)33(35)15-19-43(37,45)3)54-40(49)25-39(47)42(51)48-26-41(50)55-30-10-14-32-28(24-30)8-12-36-34(32)16-20-44(4)38(36)18-22-46(44,53)6-2/h1-2,9-10,13-14,23-24,33-39,52-53H,7-8,11-12,15-22,25-26,47H2,3-4H3,(H,48,51).

What are the key properties of (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 746.95 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-amino-4-[[2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 21034074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).