1-[(8R,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;hydrochloride

C31H41ClN4O4S — CID 121438615

About 1-[(8R,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;hydrochloride

1-[(8R,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;hydrochloride (PubChem CID 121438615) has the molecular formula C31H41ClN4O4S and a molecular weight of 601.21 g/mol. Its IUPAC name is 1-[(8R,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;hydrochloride.

Molecular Properties

• Compound Name: 1-[(8R,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;hydrochloride
• PubChem CID: 121438615
• Molecular Formula: C31H41ClN4O4S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 600.25
• IUPAC Name: 1-[(8R,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;hydrochloride
• SMILES: CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2[C@@H]3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.Cl
• InChI: InChI=1S/C31H40N4O4S.ClH/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;/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);1H/b34-26+;/t20?,23?,24-,25?,28?,31-;/m1./s1
• InChIKey: OFZMDCFTKXAJLR-IDBCPNMISA-N
• XLogP: 6.43
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(8R,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;hydrochloride?

The IUPAC name of 1-[(8R,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;hydrochloride (CID 121438615) is 1-[(8R,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;hydrochloride.

What is the SMILES notation for 1-[(8R,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;hydrochloride?

The canonical SMILES for 1-[(8R,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;hydrochloride is CO/N=C1\CC(CCC(=O)Nc2ncc(C)s2)C2[C@@H]3CCc4cc(N5CCCC5C(=O)O)ccc4C3CC[C@]12C.Cl.

What is the InChIKey of 1-[(8R,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;hydrochloride?

The InChIKey is OFZMDCFTKXAJLR-IDBCPNMISA-N. The full InChI is InChI=1S/C31H40N4O4S.ClH/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;/h8,10,15,17,20,23-25,28H,4-7,9,11-14,16H2,1-3H3,(H,37,38)(H,32,33,36);1H/b34-26+;/t20?,23?,24-,25?,28?,31-;/m1./s1.

What are the key properties of 1-[(8R,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;hydrochloride?

1-[(8R,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;hydrochloride has a molecular weight of 601.21 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,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;hydrochloride is sourced from PubChem (CID 121438615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).