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

C23H36F2O — CID 170201857

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

(3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170201857) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170201857
• Molecular Formula: C23H36F2O
• Molecular Weight: 366.54 g/mol
• Exact Mass: 366.27
• IUPAC Name: (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC/C=C1\CCC2C3CCC4(C)C[C@@](O)(C(F)F)CC[C@@H]4C3CC[C@]12C
• InChI: InChI=1S/C23H36F2O/c1-4-5-15-6-7-19-17-8-11-21(2)14-23(26,20(24)25)13-10-18(21)16(17)9-12-22(15,19)3/h5,16-20,26H,4,6-14H2,1-3H3/b15-5+/t16?,17?,18-,19?,21?,22-,23-/m1/s1
• InChIKey: DMPXXKAMZIAFFJ-NDDPKCDCSA-N
• XLogP: 6.36
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170201857) is (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC/C=C1\CCC2C3CCC4(C)C[C@@](O)(C(F)F)CC[C@@H]4C3CC[C@]12C.

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

The InChIKey is DMPXXKAMZIAFFJ-NDDPKCDCSA-N. The full InChI is InChI=1S/C23H36F2O/c1-4-5-15-6-7-19-17-8-11-21(2)14-23(26,20(24)25)13-10-18(21)16(17)9-12-22(15,19)3/h5,16-20,26H,4,6-14H2,1-3H3/b15-5+/t16?,17?,18-,19?,21?,22-,23-/m1/s1.

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

(3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 366.54 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10R,13S,17E)-3-(difluoromethyl)-5,13-dimethyl-17-propylidene-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170201857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).