(3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C33H48F3N3O4S — CID 155511853

About (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 155511853) has the molecular formula C33H48F3N3O4S and a molecular weight of 639.83 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 155511853
• Molecular Formula: C33H48F3N3O4S
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.33
• IUPAC Name: (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]32)C1
• InChI: InChI=1S/C33H48F3N3O4S/c1-21-19-39(44(42,43)28-8-6-5-7-27(28)33(34,35)36)22(2)18-38(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(37-41)31(25,4)14-13-26(24)30/h5-8,21-26,40-41H,9-20H2,1-4H3/b37-29+/t21?,22?,23-,24-,25-,26-,30-,31-,32+/m0/s1
• InChIKey: AMZTXKLGCSGHKY-PVAGVHHTSA-N
• XLogP: 6.39
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 155511853) is (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]32)C1.

What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is AMZTXKLGCSGHKY-PVAGVHHTSA-N. The full InChI is InChI=1S/C33H48F3N3O4S/c1-21-19-39(44(42,43)28-8-6-5-7-27(28)33(34,35)36)22(2)18-38(21)20-32(40)16-15-30(3)23(17-32)9-10-24-25-11-12-29(37-41)31(25,4)14-13-26(24)30/h5-8,21-26,40-41H,9-20H2,1-4H3/b37-29+/t21?,22?,23-,24-,25-,26-,30-,31-,32+/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 639.83 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13S,14S,17E)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155511853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).