1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

C26H36IN3O3S — CID 155395143

About 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 155395143) has the molecular formula C26H36IN3O3S and a molecular weight of 597.56 g/mol. Its IUPAC name is 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
• PubChem CID: 155395143
• Molecular Formula: C26H36IN3O3S
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.15
• IUPAC Name: 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
• SMILES: CC1(I)CC[C@H]2[C@H](CCC3[C@@H]2C(S(C)(=O)=O)C[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
• InChI: InChI=1S/C26H36IN3O3S/c1-25(27)9-8-18-17(10-25)4-5-19-20-6-7-21(22(31)15-30-14-16(12-28)13-29-30)26(20,2)11-23(24(18)19)34(3,32)33/h13-14,17-21,23-24H,4-11,15H2,1-3H3/t17-,18+,19?,20+,21-,23?,24-,25?,26+/m1/s1
• InChIKey: HPXCZLVTHZDCKT-LGKSYBSWSA-N
• XLogP: 4.81
• TPSA: 92.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile (CID 155395143) is 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is CC1(I)CC[C@H]2[C@H](CCC3[C@@H]2C(S(C)(=O)=O)C[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.

What is the InChIKey of 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?

The InChIKey is HPXCZLVTHZDCKT-LGKSYBSWSA-N. The full InChI is InChI=1S/C26H36IN3O3S/c1-25(27)9-8-18-17(10-25)4-5-19-20-6-7-21(22(31)15-30-14-16(12-28)13-29-30)26(20,2)11-23(24(18)19)34(3,32)33/h13-14,17-21,23-24H,4-11,15H2,1-3H3/t17-,18+,19?,20+,21-,23?,24-,25?,26+/m1/s1.

What are the key properties of 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?

1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 597.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5R,9R,10S,13S,14S,17S)-3-iodo-3,13-dimethyl-11-methylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155395143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).