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

C22H33F3O2 — CID 170098793

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

(3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170098793) has the molecular formula C22H33F3O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170098793
• Molecular Formula: C22H33F3O2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24
• IUPAC Name: (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC12CC[C@H](O)CC1=CC[C@@H]1C2CCC2(C)C1CC[C@@H]2CC(O)C(F)(F)F
• InChI: InChI=1S/C22H33F3O2/c1-20-9-7-15(26)11-13(20)3-5-16-17-6-4-14(12-19(27)22(23,24)25)21(17,2)10-8-18(16)20/h3,14-19,26-27H,4-12H2,1-2H3/t14-,15+,16+,17?,18?,19?,20?,21?/m1/s1
• InChIKey: XDEHTCFCUFCYCS-KMUYXPTJSA-N
• XLogP: 5.24
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170098793) is (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CC[C@H](O)CC1=CC[C@@H]1C2CCC2(C)C1CC[C@@H]2CC(O)C(F)(F)F.

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

The InChIKey is XDEHTCFCUFCYCS-KMUYXPTJSA-N. The full InChI is InChI=1S/C22H33F3O2/c1-20-9-7-15(26)11-13(20)3-5-16-17-6-4-14(12-19(27)22(23,24)25)21(17,2)10-8-18(16)20/h3,14-19,26-27H,4-12H2,1-2H3/t14-,15+,16+,17?,18?,19?,20?,21?/m1/s1.

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

(3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 386.50 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170098793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).