1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C33H41F3N4O6S — CID 121438609

About 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 121438609) has the molecular formula C33H41F3N4O6S and a molecular weight of 678.77 g/mol. Its IUPAC name is 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 121438609
• Molecular Formula: C33H41F3N4O6S
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.27
• IUPAC Name: 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H40N4O4S.C2HF3O2/c1-18-17-32-30(40-18)33-27(36)11-7-20-16-26(34-39-3)31(2)13-12-23-22-10-8-21(35-14-4-5-25(35)29(37)38)15-19(22)6-9-24(23)28(20)31;3-2(4,5)1(6)7/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);(H,6,7)/b34-26+;/t20?,23?,24?,25?,28?,31-;/m1./s1
• InChIKey: RBXCIOFXIBYIQX-CRHFLLHWSA-N
• XLogP: 6.64
• TPSA: 141.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 121438609) is 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2C3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RBXCIOFXIBYIQX-CRHFLLHWSA-N. The full InChI is InChI=1S/C31H40N4O4S.C2HF3O2/c1-18-17-32-30(40-18)33-27(36)11-7-20-16-26(34-39-3)31(2)13-12-23-22-10-8-21(35-14-4-5-25(35)29(37)38)15-19(22)6-9-24(23)28(20)31;3-2(4,5)1(6)7/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);(H,6,7)/b34-26+;/t20?,23?,24?,25?,28?,31-;/m1./s1.

What are the key properties of 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 678.77 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(13S,15R,17E)-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121438609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).